# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1042645'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H74 Ni O2 P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         915.88

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5105(2)
_cell_length_b                   12.1898(2)
_cell_length_c                   29.9385(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.7630(10)
_cell_angle_gamma                90
_cell_volume                     4928.25(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    147
_cell_measurement_theta_min      3.9024
_cell_measurement_theta_max      26.0755
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.158
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968

_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            27715
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             10728
_reflns_number_gt                8859
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1114
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_number_reflns         10728
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0529P)²+4.4948P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXL-2013 v2014/3 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.772592(18) 0.16714(2) 0.246594(8) 0.01102(8) Uani d . 1 . .
S S1 0.68423(4) 0.19568(5) 0.182645(17) 0.01360(12) Uani d . 1 . .
S S2 0.85352(4) 0.19827(5) 0.31198(16) 0.01237(12) Uani d . 1 . .
P P1 0.63179(4) 0.17818(5) 0.282642(18) 0.01542(13) Uani d . 1 . .
P P2 0.90503(4) 0.23271(5) 0.211904(18) 0.01390(12) Uani d . 1 . .
C C51 0.6351(2) 0.4897(3) 0.16926(12) 0.0499(8) Uani d . 1 . .
H H67 0.6077 0.5571 0.1561 0.075 Uiso calc R 1 . .
H H68 0.672 0.4498 0.1467 0.075 Uiso calc R 1 . .
H H69 0.6798 0.5084 0.1946 0.075 Uiso calc R 1 . .
O O2 0.93827(13) 0.45773(15) 0.31886(6) 0.0284(4) Uani d . 1 . .
H H502 0.9381 0.3896 0.323 0.043 Uiso calc R 1 . .
C C1 0.61867(16) 0.1225(2) 0.33852(7) 0.0215(5) Uani d . 1 . .
H H1 0.6798 0.1353 0.3562 0.032 Uiso calc R 1 . .
H H3 0.6058 0.0435 0.3366 0.032 Uiso calc R 1 . .
H H2 0.5633 0.1588 0.3529 0.032 Uiso calc R 1 . .
C C2 0.51399(16) 0.1378(2) 0.25614(8) 0.0251(6) Uani d . 1 . .
H H5 0.513 0.0581 0.2518 0.038 Uiso calc R 1 . .
H H4 0.506 0.1744 0.2271 0.038 Uiso calc R 1 . .
H H6 0.4597 0.1592 0.2753 0.038 Uiso calc R 1 . .
C C3 0.61404(17) 0.3243(2) 0.29232(9) 0.0253(5) Uani d . 1 . .
H H7 0.5538 0.3355 0.3092 0.038 Uiso calc R 1 . .
H H8 0.6076 0.3625 0.2636 0.038 Uiso calc R 1 . .
H H9 0.6712 0.3536 0.3094 0.038 Uiso calc R 1 . .
C C4 0.64532(14) 0.07840(18) 0.15142(7) 0.0118(4) Uani d . 1 . .
C C5 0.66416(14) -0.03243(18) 0.16260(7) 0.0118(4) Uani d . 1 . .
C C6 0.71438(15) -0.05889(18) 0.20624(7) 0.0120(4) Uani d . 1 . .
C C7 0.81331(14) -0.02683(18) 0.21278(7) 0.0120(4) Uani d . 1 . .
H H35 0.8515 -0.0073 0.1879 0.014 Uiso calc R 1 . .
C C8 0.85556(14) -0.02358(18) 0.25551(7) 0.0114(4) Uani d . 1 . .
H H34 0.9222 -0.0001 0.2597 0.014 Uiso calc R 1 . .
C C9 0.80143(14) -0.05440(18) 0.29257(7) 0.0116(4) Uani d . 1 . .
C C10 0.84269(14) -0.02652(18) 0.33755(7) 0.0117(4) Uani d . 1 . .
C C11 0.87214(14) 0.08232(18) 0.34700(6) 0.0108(4) Uani d . 1 . .
C C12 0.91948(14) 0.10374(18) 0.38909(7) 0.0117(4) Uani d . 1 . .
C C13 0.92942(14) 0.02008(19) 0.42035(7) 0.0135(4) Uani d . 1 . .
H H20 0.9606 0.0365 0.4484 0.016 Uiso calc R 1 . .
C C14 0.89606(14) -0.08694(18) 0.41269(7) 0.0121(4) Uani d . 1 . .
C C15 0.85439(14) -0.10817(18) 0.37037(7) 0.0116(4) Uani d . 1 . .
H H10 0.8331 -0.1807 0.3635 0.014 Uiso calc R 1 . .
C C16 0.90929(15) -0.17319(18) 0.44987(7) 0.0135(4) Uani d . 1 . .
C C17 1.02044(15) -0.1841(2) 0.46255(7) 0.0168(5) Uani d . 1 . .
H H13 1.0565 -0.2082 0.4364 0.025 Uiso calc R 1 . .
H H12 1.0292 -0.2382 0.4866 0.025 Uiso calc R 1 . .
H H11 1.0462 -0.1129 0.4727 0.025 Uiso calc R 1 . .
C C18 0.87034(16) -0.28678(19) 0.43612(7) 0.0178(5) Uani d . 1 . .
H H14 0.7996 -0.2818 0.4282 0.027 Uiso calc R 1 . .
H H16 0.8802 -0.338 0.4611 0.027 Uiso calc R 1 . .
H H15 0.9063 -0.3131 0.4103 0.027 Uiso calc R 1 . .
C C19 0.85291(17) -0.1365(2) 0.49116(7) 0.0186(5) Uani d . 1 . .
H H19 0.8757 -0.0634 0.5004 0.028 Uiso calc R 1 . .
H H17 0.8654 -0.1886 0.5156 0.028 Uiso calc R 1 . .
H H18 0.7818 -0.134 0.4838 0.028 Uiso calc R 1 . .
C C20 0.96577(15) 0.21225(18) 0.39994(7) 0.0128(4) Uani d . 1 . .
C C21 0.91589(15) 0.29302(19) 0.42381(7) 0.0146(4) Uani d . 1 . .
C C22 0.80893(16) 0.2761(2) 0.43597(8) 0.0232(5) Uani d . 1 . .
H H21 0.7868 0.3386 0.4536 0.035 Uiso calc R 1 . .
H H23 0.8033 0.2086 0.4535 0.035 Uiso calc R 1 . .
H H22 0.7675 0.2701 0.4086 0.035 Uiso calc R 1 . .
C C23 0.96529(16) 0.38894(19) 0.43641(7) 0.0162(5) Uani d . 1 . .
H H24 0.9312 0.4431 0.4528 0.019 Uiso calc R 1 . .
C C24 1.06353(16) 0.40749(19) 0.42553(7) 0.0151(4) Uani d . 1 . .
C C25 1.11838(17) 0.5094(2) 0.44095(8) 0.0223(5) Uani d . 1 . .
H H26 1.1455 0.498 0.4713 0.033 Uiso calc R 1 . .
H H25 1.0727 0.5718 0.4407 0.033 Uiso calc R 1 . .
H H27 1.1725 0.5244 0.4208 0.033 Uiso calc R 1 . .
C C26 1.11074(15) 0.32802(19) 0.40067(7) 0.0155(4) Uani d . 1 . .
H H31 1.177 0.3405 0.3922 0.019 Uiso calc R 1 . .
C C27 1.06428(15) 0.23078(19) 0.38779(7) 0.0139(4) Uani d . 1 . .
C C28 1.12018(16) 0.1459(2) 0.36204(8) 0.0207(5) Uani d . 1 . .
H H28 1.1828 0.1773 0.3524 0.031 Uiso calc R 1 . .
H H30 1.0803 0.1231 0.3358 0.031 Uiso calc R 1 . .
H H29 1.1338 0.0821 0.3812 0.031 Uiso calc R 1 . .
C C29 0.70869(15) -0.10284(19) 0.28495(7) 0.0152(4) Uani d . 1 . .
H H33 0.675 -0.1351 0.309 0.018 Uiso calc R 1 . .
C C30 0.66551(15) -0.10385(19) 0.24206(7) 0.0152(4) Uani d . 1 . .
H H32 0.6019 -0.1357 0.2373 0.018 Uiso calc R 1 . .
C C31 0.63756(14) -0.11655(19) 0.13262(7) 0.0121(4) Uani d . 1 . .
H H36 0.6496 -0.1906 0.1411 0.014 Uiso calc R 1 . .
C C32 0.59402(14) -0.09498(18) 0.09081(7) 0.0122(4) Uani d . 1 . .
C C33 0.57416(15) -0.18200(19) 0.05474(7) 0.0141(4) Uani d . 1 . .
C C34 0.62783(17) -0.1495(2) 0.01204(7) 0.0196(5) Uani d . 1 . .
H H37 0.6995 -0.1483 0.0183 0.029 Uiso calc R 1 . .
H H38 0.6057 -0.0765 0.0023 0.029 Uiso calc R 1 . .
H H39 0.6125 -0.203 -0.0116 0.029 Uiso calc R 1 . .
C C35 0.61143(16) -0.29560(19) 0.06901(7) 0.0174(5) Uani d . 1 . .
H H42 0.6829 -0.2923 0.0756 0.026 Uiso calc R 1 . .
H H40 0.5981 -0.3481 0.0448 0.026 Uiso calc R 1 . .
H H41 0.5772 -0.3191 0.0958 0.026 Uiso calc R 1 . .
C C36 0.46180(16) -0.1891(2) 0.04428(8) 0.0197(5) Uani d . 1 . .
H H44 0.449 -0.2446 0.0212 0.03 Uiso calc R 1 . .
H H45 0.4376 -0.1177 0.0336 0.03 Uiso calc R 1 . .
H H43 0.4275 -0.2094 0.0714 0.03 Uiso calc R 1 . .
C C37 0.56874(14) 0.01369(19) 0.08189(7) 0.0135(4) Uani d . 1 . .
H H57 0.5352 0.0301 0.0543 0.016 Uiso calc R 1 . .
C C38 0.59006(14) 0.09961(19) 0.11126(7) 0.0127(4) Uani d . 1 . .
C C39 0.54536(15) 0.20868(18) 0.10015(7) 0.0123(4) Uani d . 1 . .
C C40 0.59506(15) 0.28938(19) 0.07614(7) 0.0148(4) Uani d . 1 . .
C C41 0.54520(16) 0.38441(19) 0.06312(7) 0.0165(5) Uani d . 1 . .
H H53 0.5795 0.439 0.0471 0.02 Uiso calc R 1 . .
C C42 0.44625(16) 0.40186(19) 0.07294(7) 0.0155(5) Uani d . 1 . .
C C43 0.39892(15) 0.32214(19) 0.09746(7) 0.0151(4) Uani d . 1 . .
H H49 0.3321 0.3338 0.1052 0.018 Uiso calc R 1 . .
C C44 0.44573(15) 0.22567(19) 0.11110(7) 0.0130(4) Uani d . 1 . .
C C45 0.38802(16) 0.1394(2) 0.13550(8) 0.0194(5) Uani d . 1 . .
H H47 0.3294 0.173 0.1483 0.029 Uiso calc R 1 . .
H H48 0.4299 0.1078 0.1595 0.029 Uiso calc R 1 . .
H H46 0.3673 0.0815 0.1145 0.029 Uiso calc R 1 . .
C C46 0.39121(17) 0.5028(2) 0.05661(8) 0.0222(5) Uani d . 1 . .
H H52 0.328 0.5083 0.0717 0.033 Uiso calc R 1 . .
H H51 0.3787 0.4974 0.0243 0.033 Uiso calc R 1 . .
H H50 0.4312 0.5682 0.0633 0.033 Uiso calc R 1 . .
C C47 0.70173(16) 0.2730(2) 0.06384(8) 0.0227(5) Uani d . 1 . .
H H56 0.7227 0.3343 0.0451 0.034 Uiso calc R 1 . .
H H54 0.708 0.2041 0.0473 0.034 Uiso calc R 1 . .
H H55 0.7437 0.2701 0.0911 0.034 Uiso calc R 1 . .
C C48 0.92731(17) 0.1884(2) 0.15498(7) 0.0211(5) Uani d . 1 . .
H H59 0.8644 0.1858 0.1379 0.032 Uiso calc R 1 . .
H H60 0.9574 0.1152 0.1556 0.032 Uiso calc R 1 . .
H H58 0.9722 0.2403 0.1409 0.032 Uiso calc R 1 . .
C C49 1.02893(15) 0.2170(2) 0.23722(8) 0.0195(5) Uani d . 1 . .
H H61 1.0775 0.2512 0.218 0.029 Uiso calc R 1 . .
H H62 1.0442 0.1388 0.2407 0.029 Uiso calc R 1 . .
H H63 1.0315 0.2525 0.2666 0.029 Uiso calc R 1 . .
C C50 0.89221(17) 0.3801(2) 0.20560(8) 0.0234(5) Uani d . 1 . .
H H64 0.9481 0.4088 0.1891 0.035 Uiso calc R 1 . .
H H65 0.8914 0.4145 0.2352 0.035 Uiso calc R 1 . .
H H66 0.8302 0.3967 0.1892 0.035 Uiso calc R 1 . .
O O1 0.55600(17) 0.4222(2) 0.18455(8) 0.0528(6) Uani d . 1 . .
H H501 0.5711 0.3558 0.1816 0.079 Uiso calc R 1 . .
C C52 0.84811(18) 0.5023(2) 0.33255(9) 0.0299(6) Uani d . 1 . .
H H72 0.8299 0.4688 0.3609 0.045 Uiso calc R 1 . .
H H71 0.7962 0.4876 0.3097 0.045 Uiso calc R 1 . .
H H70 0.8554 0.5818 0.3366 0.045 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 P1 . 2.2199(6) ?
Ni1 P2 . 2.2435(6) ?
Ni1 S2 . 2.2449(5) ?
Ni1 S1 . 2.2519(5) ?
S1 C4 . 1.779(2) ?
S2 C11 . 1.773(2) ?
P1 C1 . 1.819(2) ?
P1 C3 . 1.822(3) ?
P1 C2 . 1.824(2) ?
P2 C50 . 1.815(2) ?
P2 C48 . 1.822(2) ?
P2 C49 . 1.826(2) ?
C51 O1 . 1.436(4) ?
C51 H67 . 0.98 ?
C51 H68 . 0.98 ?
C51 H69 . 0.98 ?
O2 C52 . 1.407(3) ?
O2 H502 . 0.84 ?
C1 H1 . 0.98 ?
C1 H3 . 0.98 ?
C1 H2 . 0.98 ?
C2 H5 . 0.98 ?
C2 H4 . 0.98 ?
C2 H6 . 0.98 ?
C3 H7 . 0.98 ?
C3 H8 . 0.98 ?
C3 H9 . 0.98 ?
C4 C5 . 1.413(3) ?
C4 C38 . 1.419(3) ?
C5 C31 . 1.402(3) ?
C5 C6 . 1.489(3) ?
C6 C30 . 1.389(3) ?
C6 C7 . 1.401(3) ?
C7 C8 . 1.385(3) ?
C7 H35 . 0.95 ?
C8 C9 . 1.399(3) ?
C8 H34 . 0.95 ?
C9 C29 . 1.397(3) ?
C9 C10 . 1.481(3) ?
C10 C15 . 1.404(3) ?
C10 C11 . 1.411(3) ?
C11 C12 . 1.420(3) ?
C12 C13 . 1.388(3) ?
C12 C20 . 1.495(3) ?
C13 C14 . 1.397(3) ?
C13 H20 . 0.95 ?
C14 C15 . 1.395(3) ?
C14 C16 . 1.538(3) ?
C15 H10 . 0.95 ?
C16 C18 . 1.533(3) ?
C16 C19 . 1.538(3) ?
C16 C17 . 1.543(3) ?
C17 H13 . 0.98 ?
C17 H12 . 0.98 ?
C17 H11 . 0.98 ?
C18 H14 . 0.98 ?
C18 H16 . 0.98 ?
C18 H15 . 0.98 ?
C19 H19 . 0.98 ?
C19 H17 . 0.98 ?
C19 H18 . 0.98 ?
C20 C21 . 1.401(3) ?
C20 C27 . 1.409(3) ?
C21 C23 . 1.392(3) ?
C21 C22 . 1.515(3) ?
C22 H21 . 0.98 ?
C22 H23 . 0.98 ?
C22 H22 . 0.98 ?
C23 C24 . 1.395(3) ?
C23 H24 . 0.95 ?
C24 C26 . 1.389(3) ?
C24 C25 . 1.511(3) ?
C25 H26 . 0.98 ?
C25 H25 . 0.98 ?
C25 H27 . 0.98 ?
C26 C27 . 1.390(3) ?
C26 H31 . 0.95 ?
C27 C28 . 1.507(3) ?
C28 H28 . 0.98 ?
C28 H30 . 0.98 ?
C28 H29 . 0.98 ?
C29 C30 . 1.394(3) ?
C29 H33 . 0.95 ?
C30 H32 . 0.95 ?
C31 C32 . 1.392(3) ?
C31 H36 . 0.95 ?
C32 C37 . 1.392(3) ?
C32 C33 . 1.531(3) ?
C33 C35 . 1.530(3) ?
C33 C36 . 1.543(3) ?
C33 C34 . 1.541(3) ?
C34 H37 . 0.98 ?
C34 H38 . 0.98 ?
C34 H39 . 0.98 ?
C35 H42 . 0.98 ?
C35 H40 . 0.98 ?
C35 H41 . 0.98 ?
C36 H44 . 0.98 ?
C36 H45 . 0.98 ?
C36 H43 . 0.98 ?
C37 C38 . 1.392(3) ?
C37 H57 . 0.95 ?
C38 C39 . 1.493(3) ?
C39 C40 . 1.402(3) ?
C39 C44 . 1.410(3) ?
C40 C41 . 1.390(3) ?
C40 C47 . 1.512(3) ?
C41 C42 . 1.394(3) ?
C41 H53 . 0.95 ?
C42 C43 . 1.386(3) ?
C42 C46 . 1.511(3) ?
C43 C44 . 1.391(3) ?
C43 H49 . 0.95 ?
C44 C45 . 1.511(3) ?
C45 H47 . 0.98 ?
C45 H48 . 0.98 ?
C45 H46 . 0.98 ?
C46 H52 . 0.98 ?
C46 H51 . 0.98 ?
C46 H50 . 0.98 ?
C47 H56 . 0.98 ?
C47 H54 . 0.98 ?
C47 H55 . 0.98 ?
C48 H59 . 0.98 ?
C48 H60 . 0.98 ?
C48 H58 . 0.98 ?
C49 H61 . 0.98 ?
C49 H62 . 0.98 ?
C49 H63 . 0.98 ?
C50 H64 . 0.98 ?
C50 H65 . 0.98 ?
C50 H66 . 0.98 ?
O1 H501 . 0.84 ?
C52 H72 . 0.98 ?
C52 H71 . 0.98 ?
C52 H70 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Ni1 P2 . . 155.65(3) ?
P1 Ni1 S2 . . 88.14(2) ?
P2 Ni1 S2 . . 88.25(2) ?
P1 Ni1 S1 . . 87.95(2) ?
P2 Ni1 S1 . . 87.76(2) ?
S2 Ni1 S1 . . 161.17(2) ?
C4 S1 Ni1 . . 117.59(7) ?
C11 S2 Ni1 . . 115.93(7) ?
C1 P1 C3 . . 101.63(12) ?
C1 P1 C2 . . 101.01(11) ?
C3 P1 C2 . . 102.44(12) ?
C1 P1 Ni1 . . 122.26(7) ?
C3 P1 Ni1 . . 104.80(8) ?
C2 P1 Ni1 . . 121.43(8) ?
C50 P2 C48 . . 102.38(12) ?
C50 P2 C49 . . 103.32(11) ?
C48 P2 C49 . . 100.45(11) ?
C50 P2 Ni1 . . 109.03(8) ?
C48 P2 Ni1 . . 118.98(8) ?
C49 P2 Ni1 . . 120.29(8) ?
O1 C51 H67 . . 109.5 ?
O1 C51 H68 . . 109.5 ?
H67 C51 H68 . . 109.5 ?
O1 C51 H69 . . 109.5 ?
H67 C51 H69 . . 109.5 ?
H68 C51 H69 . . 109.5 ?
C52 O2 H502 . . 109.5 ?
P1 C1 H1 . . 109.5 ?
P1 C1 H3 . . 109.5 ?
H1 C1 H3 . . 109.5 ?
P1 C1 H2 . . 109.5 ?
H1 C1 H2 . . 109.5 ?
H3 C1 H2 . . 109.5 ?
P1 C2 H5 . . 109.5 ?
P1 C2 H4 . . 109.5 ?
H5 C2 H4 . . 109.5 ?
P1 C2 H6 . . 109.5 ?
H5 C2 H6 . . 109.5 ?
H4 C2 H6 . . 109.5 ?
P1 C3 H7 . . 109.5 ?
P1 C3 H8 . . 109.5 ?
H7 C3 H8 . . 109.5 ?
P1 C3 H9 . . 109.5 ?
H7 C3 H9 . . 109.5 ?
H8 C3 H9 . . 109.5 ?
C5 C4 C38 . . 117.46(19) ?
C5 C4 S1 . . 126.57(15) ?
C38 C4 S1 . . 115.98(17) ?
C31 C5 C4 . . 120.45(18) ?
C31 C5 C6 . . 120.27(19) ?
C4 C5 C6 . . 119.27(18) ?
C30 C6 C7 . . 118.45(18) ?
C30 C6 C5 . . 123.25(18) ?
C7 C6 C5 . . 118.00(18) ?
C8 C7 C6 . . 120.09(19) ?
C8 C7 H35 . . 120.0 ?
C6 C7 H35 . . 120.0 ?
C7 C8 C9 . . 120.94(18) ?
C7 C8 H34 . . 119.5 ?
C9 C8 H34 . . 119.5 ?
C29 C9 C8 . . 118.17(18) ?
C29 C9 C10 . . 123.76(18) ?
C8 C9 C10 . . 117.91(18) ?
C15 C10 C11 . . 120.07(18) ?
C15 C10 C9 . . 120.32(19) ?
C11 C10 C9 . . 119.59(19) ?
C10 C11 C12 . . 117.86(19) ?
C10 C11 S2 . . 126.65(15) ?
C12 C11 S2 . . 115.47(16) ?
C13 C12 C11 . . 119.68(19) ?
C13 C12 C20 . . 118.20(17) ?
C11 C12 C20 . . 121.99(19) ?
C12 C13 C14 . . 123.47(18) ?
C12 C13 H20 . . 118.3 ?
C14 C13 H20 . . 118.3 ?
C15 C14 C13 . . 116.21(19) ?
C15 C14 C16 . . 124.4(2) ?
C13 C14 C16 . . 119.34(18) ?
C14 C15 C10 . . 122.5(2) ?
C14 C15 H10 . . 118.7 ?
C10 C15 H10 . . 118.7 ?
C18 C16 C14 . . 113.07(17) ?
C18 C16 C19 . . 107.72(18) ?
C14 C16 C19 . . 109.47(18) ?
C18 C16 C17 . . 108.15(18) ?
C14 C16 C17 . . 109.12(17) ?
C19 C16 C17 . . 109.24(17) ?
C16 C17 H13 . . 109.5 ?
C16 C17 H12 . . 109.5 ?
H13 C17 H12 . . 109.5 ?
C16 C17 H11 . . 109.5 ?
H13 C17 H11 . . 109.5 ?
H12 C17 H11 . . 109.5 ?
C16 C18 H14 . . 109.5 ?
C16 C18 H16 . . 109.5 ?
H14 C18 H16 . . 109.5 ?
C16 C18 H15 . . 109.5 ?
H14 C18 H15 . . 109.5 ?
H16 C18 H15 . . 109.5 ?
C16 C19 H19 . . 109.5 ?
C16 C19 H17 . . 109.5 ?
H19 C19 H17 . . 109.5 ?
C16 C19 H18 . . 109.5 ?
H19 C19 H18 . . 109.5 ?
H17 C19 H18 . . 109.5 ?
C21 C20 C27 . . 119.5(2) ?
C21 C20 C12 . . 121.88(18) ?
C27 C20 C12 . . 118.56(19) ?
C23 C21 C20 . . 119.61(19) ?
C23 C21 C22 . . 120.1(2) ?
C20 C21 C22 . . 120.3(2) ?
C21 C22 H21 . . 109.5 ?
C21 C22 H23 . . 109.5 ?
H21 C22 H23 . . 109.5 ?
C21 C22 H22 . . 109.5 ?
H21 C22 H22 . . 109.5 ?
H23 C22 H22 . . 109.5 ?
C21 C23 C24 . . 121.6(2) ?
C21 C23 H24 . . 119.2 ?
C24 C23 H24 . . 119.2 ?
C26 C24 C23 . . 117.9(2) ?
C26 C24 C25 . . 120.5(2) ?
C23 C24 C25 . . 121.5(2) ?
C24 C25 H26 . . 109.5 ?
C24 C25 H25 . . 109.5 ?
H26 C25 H25 . . 109.5 ?
C24 C25 H27 . . 109.5 ?
H26 C25 H27 . . 109.5 ?
H25 C25 H27 . . 109.5 ?
C27 C26 C24 . . 122.2(2) ?
C27 C26 H31 . . 118.9 ?
C24 C26 H31 . . 118.9 ?
C26 C27 C20 . . 119.2(2) ?
C26 C27 C28 . . 119.88(19) ?
C20 C27 C28 . . 121.0(2) ?
C27 C28 H28 . . 109.5 ?
C27 C28 H30 . . 109.5 ?
H28 C28 H30 . . 109.5 ?
C27 C28 H29 . . 109.5 ?
H28 C28 H29 . . 109.5 ?
H30 C28 H29 . . 109.5 ?
C30 C29 C9 . . 120.11(19) ?
C30 C29 H33 . . 119.9 ?
C9 C29 H33 . . 119.9 ?
C6 C30 C29 . . 120.81(19) ?
C6 C30 H32 . . 119.6 ?
C29 C30 H32 . . 119.6 ?
C32 C31 C5 . . 122.0(2) ?
C32 C31 H36 . . 119.0 ?
C5 C31 H36 . . 119.0 ?
C37 C32 C31 . . 116.55(19) ?
C37 C32 C33 . . 119.16(18) ?
C31 C32 C33 . . 124.3(2) ?
C32 C33 C35 . . 112.40(17) ?
C32 C33 C36 . . 109.37(17) ?
C35 C33 C36 . . 108.63(18) ?
C32 C33 C34 . . 109.28(18) ?
C35 C33 C34 . . 107.77(18) ?
C36 C33 C34 . . 109.34(17) ?
C33 C34 H37 . . 109.5 ?
C33 C34 H38 . . 109.5 ?
H37 C34 H38 . . 109.5 ?
C33 C34 H39 . . 109.5 ?
H37 C34 H39 . . 109.5 ?
H38 C34 H39 . . 109.5 ?
C33 C35 H42 . . 109.5 ?
C33 C35 H40 . . 109.5 ?
H42 C35 H40 . . 109.5 ?
C33 C35 H41 . . 109.5 ?
H42 C35 H41 . . 109.5 ?
H40 C35 H41 . . 109.5 ?
C33 C36 H44 . . 109.5 ?
C33 C36 H45 . . 109.5 ?
H44 C36 H45 . . 109.5 ?
C33 C36 H43 . . 109.5 ?
H44 C36 H43 . . 109.5 ?
H45 C36 H43 . . 109.5 ?
C32 C37 C38 . . 123.37(18) ?
C32 C37 H57 . . 118.3 ?
C38 C37 H57 . . 118.3 ?
C37 C38 C4 . . 119.4(2) ?
C37 C38 C39 . . 117.04(17) ?
C4 C38 C39 . . 123.33(19) ?
C40 C39 C44 . . 119.5(2) ?
C40 C39 C38 . . 122.83(18) ?
C44 C39 C38 . . 117.47(19) ?
C41 C40 C39 . . 119.54(19) ?
C41 C40 C47 . . 119.9(2) ?
C39 C40 C47 . . 120.5(2) ?
C40 C41 C42 . . 121.9(2) ?
C40 C41 H53 . . 119.1 ?
C42 C41 H53 . . 119.1 ?
C43 C42 C41 . . 117.8(2) ?
C43 C42 C46 . . 120.8(2) ?
C41 C42 C46 . . 121.4(2) ?
C42 C43 C44 . . 122.4(2) ?
C42 C43 H49 . . 118.8 ?
C44 C43 H49 . . 118.8 ?
C43 C44 C39 . . 119.0(2) ?
C43 C44 C45 . . 119.58(19) ?
C39 C44 C45 . . 121.4(2) ?
C44 C45 H47 . . 109.5 ?
C44 C45 H48 . . 109.5 ?
H47 C45 H48 . . 109.5 ?
C44 C45 H46 . . 109.5 ?
H47 C45 H46 . . 109.5 ?
H48 C45 H46 . . 109.5 ?
C42 C46 H52 . . 109.5 ?
C42 C46 H51 . . 109.5 ?
H52 C46 H51 . . 109.5 ?
C42 C46 H50 . . 109.5 ?
H52 C46 H50 . . 109.5 ?
H51 C46 H50 . . 109.5 ?
C40 C47 H56 . . 109.5 ?
C40 C47 H54 . . 109.5 ?
H56 C47 H54 . . 109.5 ?
C40 C47 H55 . . 109.5 ?
H56 C47 H55 . . 109.5 ?
H54 C47 H55 . . 109.5 ?
P2 C48 H59 . . 109.5 ?
P2 C48 H60 . . 109.5 ?
H59 C48 H60 . . 109.5 ?
P2 C48 H58 . . 109.5 ?
H59 C48 H58 . . 109.5 ?
H60 C48 H58 . . 109.5 ?
P2 C49 H61 . . 109.5 ?
P2 C49 H62 . . 109.5 ?
H61 C49 H62 . . 109.5 ?
P2 C49 H63 . . 109.5 ?
H61 C49 H63 . . 109.5 ?
H62 C49 H63 . . 109.5 ?
P2 C50 H64 . . 109.5 ?
P2 C50 H65 . . 109.5 ?
H64 C50 H65 . . 109.5 ?
P2 C50 H66 . . 109.5 ?
H64 C50 H66 . . 109.5 ?
H65 C50 H66 . . 109.5 ?
C51 O1 H501 . . 109.5 ?
O2 C52 H72 . . 109.5 ?
O2 C52 H71 . . 109.5 ?
H72 C52 H71 . . 109.5 ?
O2 C52 H70 . . 109.5 ?
H72 C52 H70 . . 109.5 ?
H71 C52 H70 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 Ni1 S1 C4 . . . . -94.99(8) ?
P2 Ni1 S1 C4 . . . . 108.99(8) ?
S2 Ni1 S1 C4 . . . . -173.10(9) ?
P1 Ni1 S2 C11 . . . . 82.53(8) ?
P2 Ni1 S2 C11 . . . . -121.55(8) ?
S1 Ni1 S2 C11 . . . . 160.62(9) ?
P2 Ni1 P1 C1 . . . . -119.95(11) ?
S2 Ni1 P1 C1 . . . . -38.34(10) ?
S1 Ni1 P1 C1 . . . . 160.08(10) ?
P2 Ni1 P1 C3 . . . . -5.54(11) ?
S2 Ni1 P1 C3 . . . . 76.07(9) ?
S1 Ni1 P1 C3 . . . . -85.51(9) ?
P2 Ni1 P1 C2 . . . . 109.47(12) ?
S2 Ni1 P1 C2 . . . . -168.92(11) ?
S1 Ni1 P1 C2 . . . . 29.50(11) ?
P1 Ni1 P2 C50 . . . . -6.93(11) ?
S2 Ni1 P2 C50 . . . . -88.52(9) ?
S1 Ni1 P2 C50 . . . . 73.08(9) ?
P1 Ni1 P2 C48 . . . . -123.70(10) ?
S2 Ni1 P2 C48 . . . . 154.72(10) ?
S1 Ni1 P2 C48 . . . . -43.69(10) ?
P1 Ni1 P2 C49 . . . . 111.99(11) ?
S2 Ni1 P2 C49 . . . . 30.40(10) ?
S1 Ni1 P2 C49 . . . . -168.00(10) ?
Ni1 S1 C4 C5 . . . . 0.0(2) ?
Ni1 S1 C4 C38 . . . . -179.83(13) ?
C38 C4 C5 C31 . . . . 6.3(3) ?
S1 C4 C5 C31 . . . . -173.54(15) ?
C38 C4 C5 C6 . . . . -174.87(18) ?
S1 C4 C5 C6 . . . . 5.3(3) ?
C31 C5 C6 C30 . . . . -74.8(3) ?
C4 C5 C6 C30 . . . . 106.4(3) ?
C31 C5 C6 C7 . . . . 111.7(2) ?
C4 C5 C6 C7 . . . . -67.2(3) ?
C30 C6 C7 C8 . . . . -10.4(3) ?
C5 C6 C7 C8 . . . . 163.5(2) ?
C6 C7 C8 C9 . . . . 1.5(3) ?
C7 C8 C9 C29 . . . . 8.7(3) ?
C7 C8 C9 C10 . . . . -167.0(2) ?
C29 C9 C10 C15 . . . . 57.6(3) ?
C8 C9 C10 C15 . . . . -127.0(2) ?
C29 C9 C10 C11 . . . . -123.7(2) ?
C8 C9 C10 C11 . . . . 51.7(3) ?
C15 C10 C11 C12 . . . . 4.3(3) ?
C9 C10 C11 C12 . . . . -174.45(18) ?
C15 C10 C11 S2 . . . . -174.04(15) ?
C9 C10 C11 S2 . . . . 7.2(3) ?
Ni1 S2 C11 C10 . . . . 1.0(2) ?
Ni1 S2 C11 C12 . . . . -177.32(12) ?
C10 C11 C12 C13 . . . . -4.2(3) ?
S2 C11 C12 C13 . . . . 174.32(15) ?
C10 C11 C12 C20 . . . . 171.46(18) ?
S2 C11 C12 C20 . . . . -10.0(3) ?
C11 C12 C13 C14 . . . . 0.8(3) ?
C20 C12 C13 C14 . . . . -174.99(19) ?
C12 C13 C14 C15 . . . . 2.4(3) ?
C12 C13 C14 C16 . . . . -179.07(19) ?
C13 C14 C15 C10 . . . . -2.3(3) ?
C16 C14 C15 C10 . . . . 179.26(19) ?
C11 C10 C15 C14 . . . . -1.0(3) ?
C9 C10 C15 C14 . . . . 177.70(18) ?
C15 C14 C16 C18 . . . . -0.8(3) ?
C13 C14 C16 C18 . . . . -179.18(18) ?
C15 C14 C16 C19 . . . . -120.9(2) ?
C13 C14 C16 C19 . . . . 60.7(2) ?
C15 C14 C16 C17 . . . . 119.6(2) ?
C13 C14 C16 C17 . . . . -58.8(2) ?
C13 C12 C20 C21 . . . . -87.0(3) ?
C11 C12 C20 C21 . . . . 97.3(2) ?
C13 C12 C20 C27 . . . . 89.5(2) ?
C11 C12 C20 C27 . . . . -86.2(2) ?
C27 C20 C21 C23 . . . . -2.0(3) ?
C12 C20 C21 C23 . . . . 174.48(19) ?
C27 C20 C21 C22 . . . . 178.15(19) ?
C12 C20 C21 C22 . . . . -5.4(3) ?
C20 C21 C23 C24 . . . . 0.6(3) ?
C22 C21 C23 C24 . . . . -179.6(2) ?
C21 C23 C24 C26 . . . . 1.4(3) ?
C21 C23 C24 C25 . . . . -177.3(2) ?
C23 C24 C26 C27 . . . . -2.0(3) ?
C25 C24 C26 C27 . . . . 176.7(2) ?
C24 C26 C27 C20 . . . . 0.6(3) ?
C24 C26 C27 C28 . . . . -178.1(2) ?
C21 C20 C27 C26 . . . . 1.4(3) ?
C12 C20 C27 C26 . . . . -175.15(19) ?
C21 C20 C27 C28 . . . . -179.88(19) ?
C12 C20 C27 C28 . . . . 3.5(3) ?
C8 C9 C29 C30 . . . . -10.1(3) ?
C10 C9 C29 C30 . . . . 165.4(2) ?
C7 C6 C30 C29 . . . . 9.0(3) ?
C5 C6 C30 C29 . . . . -164.5(2) ?
C9 C29 C30 C6 . . . . 1.2(3) ?
C4 C5 C31 C32 . . . . 1.4(3) ?
C6 C5 C31 C32 . . . . -177.47(18) ?
C5 C31 C32 C37 . . . . -6.4(3) ?
C5 C31 C32 C33 . . . . 172.79(19) ?
C37 C32 C33 C35 . . . . 176.84(18) ?
C31 C32 C33 C35 . . . . -2.3(3) ?
C37 C32 C33 C36 . . . . -62.4(2) ?
C31 C32 C33 C36 . . . . 118.4(2) ?
C37 C32 C33 C34 . . . . 57.2(2) ?
C31 C32 C33 C34 . . . . -121.9(2) ?
C31 C32 C37 C38 . . . . 3.8(3) ?
C33 C32 C37 C38 . . . . -175.40(19) ?
C32 C37 C38 C4 . . . . 3.8(3) ?
C32 C37 C38 C39 . . . . -171.20(19) ?
C5 C4 C38 C37 . . . . -8.7(3) ?
S1 C4 C38 C37 . . . . 171.13(15) ?
C5 C4 C38 C39 . . . . 165.93(19) ?
S1 C4 C38 C39 . . . . -14.2(3) ?
C37 C38 C39 C40 . . . . -93.9(2) ?
C4 C38 C39 C40 . . . . 91.4(3) ?
C37 C38 C39 C44 . . . . 80.3(2) ?
C4 C38 C39 C44 . . . . -94.4(2) ?
C44 C39 C40 C41 . . . . -0.6(3) ?
C38 C39 C40 C41 . . . . 173.49(19) ?
C44 C39 C40 C47 . . . . -179.78(19) ?
C38 C39 C40 C47 . . . . -5.7(3) ?
C39 C40 C41 C42 . . . . -0.5(3) ?
C47 C40 C41 C42 . . . . 178.7(2) ?
C40 C41 C42 C43 . . . . 1.8(3) ?
C40 C41 C42 C46 . . . . -176.8(2) ?
C41 C42 C43 C44 . . . . -1.9(3) ?
C46 C42 C43 C44 . . . . 176.7(2) ?
C42 C43 C44 C39 . . . . 0.8(3) ?
C42 C43 C44 C45 . . . . -176.6(2) ?
C40 C39 C44 C43 . . . . 0.4(3) ?
C38 C39 C44 C43 . . . . -173.95(18) ?
C40 C39 C44 C45 . . . . 177.82(19) ?
C38 C39 C44 C45 . . . . 3.4(3) ?

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1042646'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Mes2tBu2S2NiPCy3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H89 Ni O P S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1052.17

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7947(5)
_cell_length_b                   31.5469(16)
_cell_length_c                   19.7427(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.199(3)
_cell_angle_gamma                90
_cell_volume                     6084.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.1825
_cell_measurement_theta_max      26.4864
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent dark violet'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272

_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            81481
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
EADP, DELU, and ISOR constraints applied to refinement of atoms C100 > C105
DELU, SIMU, and ISOR constraints applied to refinement of severely
disordered atoms
;

_reflns_number_total             12065
_reflns_number_gt                8348
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2111
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         12065
_refine_ls_number_parameters     845
_refine_ls_number_restraints     370
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+13.7296P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXL-2013 v2014/3 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5693(4) 0.11353(13) 0.2722(2) 0.0254(8) Uani d . 1.0 A .
C C2 0.6778(4) 0.09697(12) 0.3140(2) 0.0253(8) Uani d . 1.0 . .
C C3 0.7774(4) 0.12344(12) 0.34599(19) 0.0245(8) Uani d . 1.0 A .
H H3 0.849 0.1113 0.3747 0.029 Uiso calc R 1.0 . .
C C4 0.7741(4) 0.16670(12) 0.33674(18) 0.0219(8) Uani d . 1.0 . .
C C5 0.6657(4) 0.18296(12) 0.29420(18) 0.0223(8) Uani d . 1.0 A .
H H5 0.6608 0.2127 0.2872 0.027 Uiso calc R 1.0 . .
C C6 0.5649(4) 0.15744(12) 0.26180(18) 0.0230(8) Uani d . 1.0 . .
C C13 0.6503(4) -0.08316(13) 0.3043(2) 0.0313(9) Uani d . 1.0 . .
C C14 0.5418(4) -0.09510(13) 0.2584(2) 0.0300(9) Uani d . 1.0 A .
C C15 0.5222(4) -0.13867(13) 0.2456(2) 0.0276(9) Uani d . 1.0 . .
C C16 0.6100(4) -0.16755(13) 0.2790(2) 0.0294(9) Uani d . 1.0 A .
H H16 0.595 -0.1968 0.27 0.035 Uiso calc R 1.0 . .
C C17 0.7192(4) -0.15628(13) 0.3250(2) 0.0291(9) Uani d . 1.0 . .
C C18 0.7361(4) -0.11313(13) 0.3371(2) 0.0317(9) Uani d . 1.0 A .
H H18 0.808 -0.1039 0.3685 0.038 Uiso calc R 1.0 . .
C C19 0.4120(4) -0.15520(13) 0.1956(2) 0.0296(9) Uani d . 1.0 A .
C C20 0.2845(5) -0.16636(15) 0.2173(2) 0.0411(12) Uani d . 1.0 . .
C C21 0.1872(5) -0.18417(16) 0.1708(2) 0.0457(13) Uani d . 1.0 A .
H H21 0.1003 -0.1918 0.1854 0.055 Uiso calc R 1.0 . .
C C22 0.2137(5) -0.19104(14) 0.1038(2) 0.0374(11) Uani d . 1.0 . .
C C23 0.3408(5) -0.17933(14) 0.0836(2) 0.0366(10) Uani d . 1.0 A .
H H23 0.3602 -0.1836 0.0377 0.044 Uiso calc R 1.0 . .
C C24 0.4406(4) -0.16164(13) 0.1280(2) 0.0308(9) Uani d . 1.0 . .
C C25 0.2519(6) -0.1585(2) 0.2897(3) 0.0649(18) Uani d . 1.0 A .
H H25A 0.3218 -0.172 0.3207 0.097 Uiso calc R 1.0 . .
H H25B 0.162 -0.1705 0.2972 0.097 Uiso calc R 1.0 . .
H H25C 0.2509 -0.1279 0.2984 0.097 Uiso calc R 1.0 . .
C C26 0.1055(6) -0.21008(18) 0.0541(3) 0.0563(15) Uani d . 1.0 A .
H H26A 0.142 -0.2356 0.0337 0.084 Uiso calc R 1.0 . .
H H26B 0.0795 -0.1894 0.0185 0.084 Uiso calc R 1.0 . .
H H26C 0.0248 -0.2176 0.0782 0.084 Uiso calc R 1.0 . .
C C27 0.5768(5) -0.14890(16) 0.1041(2) 0.0439(12) Uani d . 1.0 A .
H H27A 0.5779 -0.1546 0.0554 0.066 Uiso calc R 1.0 . .
H H27B 0.6495 -0.1652 0.1289 0.066 Uiso calc R 1.0 . .
H H27C 0.5918 -0.1186 0.1126 0.066 Uiso calc R 1.0 . .
C C28 0.8185(5) -0.19004(13) 0.3556(2) 0.0324(10) Uani d . 1.0 A .
C C29 0.8928(4) -0.20929(15) 0.2976(2) 0.0396(11) Uani d . 1.0 . .
H H29A 0.8261 -0.2228 0.265 0.059 Uiso calc R 1.0 A .
H H29B 0.9587 -0.2305 0.3159 0.059 Uiso calc R 1.0 . .
H H29C 0.9413 -0.1869 0.2747 0.059 Uiso calc R 1.0 . .
C C30 0.4567(4) 0.17883(12) 0.21599(19) 0.0246(8) Uani d . 1.0 A .
C C31 0.4693(4) 0.17994(13) 0.1456(2) 0.0291(9) Uani d . 1.0 . .
C C32 0.3736(4) 0.20258(15) 0.1046(2) 0.0350(10) Uani d . 1.0 A .
H H32 0.3819 0.2033 0.057 0.042 Uiso calc R 1.0 . .
C C33 0.2662(4) 0.22415(15) 0.1314(2) 0.0357(10) Uani d . 1.0 . .
C C34 0.2557(4) 0.22260(14) 0.2011(2) 0.0332(10) Uani d . 1.0 A .
H H34 0.183 0.2373 0.2201 0.04 Uiso calc R 1.0 . .
C C35 0.3486(4) 0.20011(13) 0.2438(2) 0.0271(9) Uani d . 1.0 . .
C C36 0.5844(5) 0.15679(16) 0.1147(2) 0.0410(11) Uani d . 1.0 A .
H H36A 0.571 0.1582 0.0651 0.062 Uiso calc R 1.0 . .
H H36B 0.5851 0.1271 0.1293 0.062 Uiso calc R 1.0 . .
H H36C 0.6719 0.1701 0.1297 0.062 Uiso calc R 1.0 . .
C C37 0.1625(5) 0.24795(18) 0.0853(3) 0.0514(13) Uani d . 1.0 A .
H H37A 0.0837 0.2555 0.1106 0.077 Uiso calc R 1.0 . .
H H37B 0.1321 0.23 0.0466 0.077 Uiso calc R 1.0 . .
H H37C 0.2046 0.2738 0.0687 0.077 Uiso calc R 1.0 . .
C C38 0.3325(5) 0.19854(15) 0.3187(2) 0.0395(11) Uani d . 1.0 A .
H H38A 0.2565 0.2169 0.3296 0.059 Uiso calc R 1.0 . .
H H38B 0.4171 0.2083 0.3434 0.059 Uiso calc R 1.0 . .
H H38C 0.3135 0.1693 0.3321 0.059 Uiso calc R 1.0 . .
C C39 0.8823(4) 0.19703(12) 0.3695(2) 0.0259(9) Uani d . 1.0 A .
C C40 0.8164(5) 0.22573(18) 0.4204(3) 0.0627(17) Uani d . 1.0 . .
H H40A 0.8862 0.2445 0.4423 0.094 Uiso calc R 1.0 A .
H H40B 0.7765 0.2083 0.455 0.094 Uiso calc R 1.0 . .
H H40C 0.7444 0.2428 0.3966 0.094 Uiso calc R 1.0 . .
C C41 1.0005(5) 0.17279(15) 0.4073(2) 0.0411(12) Uani d . 1.0 . .
H H41A 1.0424 0.1536 0.3757 0.062 Uiso calc R 1.0 A .
H H41B 0.9654 0.1563 0.4443 0.062 Uiso calc R 1.0 . .
H H41C 1.0694 0.193 0.426 0.062 Uiso calc R 1.0 . .
C C42 0.9426(4) 0.22406(14) 0.3153(2) 0.0368(11) Uani d . 1.0 . .
H H42A 0.9833 0.2056 0.2823 0.055 Uiso calc R 1.0 A .
H H42B 1.0133 0.2427 0.3366 0.055 Uiso calc R 1.0 . .
H H42C 0.8701 0.2412 0.2921 0.055 Uiso calc R 1.0 . .
C C43 0.9271(5) -0.17107(15) 0.4066(2) 0.0468(13) Uani d . 1.0 . .
H H43A 0.9781 -0.149 0.3843 0.07 Uiso calc R 1.0 A .
H H43B 0.9902 -0.1934 0.4235 0.07 Uiso calc R 1.0 . .
H H43C 0.8822 -0.1587 0.4447 0.07 Uiso calc R 1.0 . .
C C44 0.7405(6) -0.22468(17) 0.3900(3) 0.0590(15) Uani d . 1.0 . .
H H44A 0.6908 -0.2122 0.4265 0.088 Uiso calc R 1.0 A .
H H44B 0.8052 -0.246 0.4092 0.088 Uiso calc R 1.0 . .
H H44C 0.6754 -0.2381 0.3566 0.088 Uiso calc R 1.0 . .
S S1 0.43415(10) 0.08211(3) 0.23356(5) 0.0299(3) Uani d . 1.0 . .
S S2 0.42399(11) -0.05903(4) 0.21703(6) 0.0361(3) Uani d . 1.0 . .
Ni Ni1 0.44680(13) 0.01066(4) 0.22969(6) 0.0228(2) Uani d P 0.767(2) A 1
P P1 0.20616(12) 0.01333(4) 0.22472(6) 0.0202(3) Uani d P 0.767(2) A 1
C C7 0.6886(6) 0.05046(17) 0.3148(3) 0.0218(14) Uani d PDU 0.767(2) A 1
C C8 0.7058(5) 0.02699(16) 0.3732(3) 0.0264(11) Uani d PDU 0.767(2) A 1
H H8 0.7227 0.0408 0.4157 0.032 Uiso calc PR 0.767(2) A 1
C C9 0.6985(5) -0.01727(16) 0.3706(3) 0.0258(11) Uani d PDU 0.767(2) A 1
H H9 0.7098 -0.0332 0.4115 0.031 Uiso calc PR 0.767(2) A 1
C C10 0.6750(6) -0.03814(17) 0.3096(3) 0.0241(13) Uani d PDU 0.767(2) A 1
C C11 0.6654(4) -0.01376(15) 0.2486(2) 0.0204(10) Uani d PDU 0.767(2) A 1
H H11 0.6548 -0.0277 0.2059 0.025 Uiso calc PR 0.767(2) A 1
C C12 0.6713(4) 0.02973(15) 0.2512(2) 0.0188(10) Uani d PDU 0.767(2) A 1
H H12 0.6638 0.0458 0.2104 0.023 Uiso calc PR 0.767(2) A 1
C C45 0.1306(6) 0.0640(2) 0.1913(3) 0.0221(14) Uani d PD 0.767(2) A 1
H H45 0.1785 0.0867 0.2193 0.026 Uiso calc PR 0.767(2) A 1
C C46 0.1615(7) 0.0740(2) 0.1177(3) 0.0313(14) Uani d PD 0.767(2) A 1
H H46A 0.259 0.0682 0.1113 0.038 Uiso calc PR 0.767(2) A 1
H H46B 0.1047 0.0558 0.0859 0.038 Uiso calc PR 0.767(2) A 1
C C47 0.1293(6) 0.12061(19) 0.1037(3) 0.0355(14) Uani d PD 0.767(2) A 1
H H47A 0.1464 0.1273 0.056 0.043 Uiso calc PR 0.767(2) A 1
H H47B 0.1909 0.1385 0.1337 0.043 Uiso calc PR 0.767(2) A 1
C C48 -0.0195(7) 0.1311(3) 0.1157(4) 0.0424(18) Uani d PD 0.767(2) A 1
H H48A -0.035 0.1619 0.1091 0.051 Uiso calc PR 0.767(2) A 1
H H48B -0.0811 0.1159 0.0819 0.051 Uiso calc PR 0.767(2) A 1
C C49 -0.0546(8) 0.1187(3) 0.1869(4) 0.0374(18) Uani d PD 0.767(2) A 1
H H49A -0.153 0.1239 0.1919 0.045 Uiso calc PR 0.767(2) A 1
H H49B -0.0009 0.1363 0.2208 0.045 Uiso calc PR 0.767(2) A 1
C C50 -0.0216(5) 0.07100(18) 0.1997(3) 0.0336(13) Uani d PD 0.767(2) A 1
H H50A -0.0434 0.063 0.2462 0.04 Uiso calc PR 0.767(2) A 1
H H50B -0.0774 0.0532 0.1669 0.04 Uiso calc PR 0.767(2) A 1
C C51 0.1419(6) 0.00919(16) 0.3095(2) 0.0279(11) Uani d P 0.767(2) A 1
H H51 0.0397 0.0103 0.3032 0.034 Uiso calc PR 0.767(2) A 1
C C52 0.1797(7) -0.03344(18) 0.3438(3) 0.0406(15) Uani d P 0.767(2) A 1
H H52A 0.2805 -0.036 0.3504 0.049 Uiso calc PR 0.767(2) A 1
H H52B 0.1452 -0.057 0.3141 0.049 Uiso calc PR 0.767(2) A 1
C C53 0.1171(7) -0.03689(18) 0.4135(3) 0.0424(15) Uani d P 0.767(2) A 1
H H53A 0.0159 -0.0374 0.4066 0.051 Uiso calc PR 0.767(2) A 1
H H53B 0.1473 -0.0637 0.4361 0.051 Uiso calc PR 0.767(2) A 1
C C54 0.1613(7) 0.0003(2) 0.4582(3) 0.0436(16) Uani d P 0.767(2) A 1
H H54A 0.2617 -0.001 0.4685 0.052 Uiso calc PR 0.767(2) A 1
H H54B 0.1174 -0.0019 0.5016 0.052 Uiso calc PR 0.767(2) A 1
C C55 0.1240(7) 0.04287(18) 0.4249(3) 0.0394(15) Uani d P 0.767(2) A 1
H H55A 0.158 0.0662 0.4552 0.047 Uiso calc PR 0.767(2) A 1
H H55B 0.0232 0.0454 0.418 0.047 Uiso calc PR 0.767(2) A 1
C C56 0.1873(7) 0.04658(17) 0.3562(3) 0.0367(14) Uani d P 0.767(2) A 1
H H56A 0.2884 0.0468 0.3636 0.044 Uiso calc PR 0.767(2) A 1
H H56B 0.1585 0.0736 0.3341 0.044 Uiso calc PR 0.767(2) A 1
C C57 0.1226(11) -0.0318(3) 0.1784(4) 0.0238(18) Uani d P 0.767(2) A 1
H H57 0.1672 -0.0576 0.1996 0.029 Uiso calc PR 0.767(2) A 1
C C58 -0.0308(5) -0.03824(19) 0.1855(3) 0.0384(14) Uani d P 0.767(2) A 1
H H58A -0.0841 -0.0161 0.1597 0.046 Uiso calc PR 0.767(2) A 1
H H58B -0.0507 -0.0363 0.2338 0.046 Uiso calc PR 0.767(2) A 1
C C59 -0.0707(14) -0.0829(5) 0.1569(7) 0.055(3) Uani d P 0.767(2) A 1
H H59A -0.0202 -0.1048 0.1844 0.067 Uiso calc PR 0.767(2) A 1
H H59B -0.1699 -0.0876 0.1605 0.067 Uiso calc PR 0.767(2) A 1
C C60 -0.0385(13) -0.0872(4) 0.0836(5) 0.065(4) Uani d P 0.767(2) A 1
H H60A -0.0957 -0.0672 0.0553 0.078 Uiso calc PR 0.767(2) A 1
H H60B -0.0608 -0.1163 0.0676 0.078 Uiso calc PR 0.767(2) A 1
C C61 0.1113(7) -0.0782(2) 0.0753(3) 0.0482(17) Uani d P 0.767(2) A 1
H H61A 0.1287 -0.0798 0.0266 0.058 Uiso calc PR 0.767(2) A 1
H H61B 0.1682 -0.1001 0.0998 0.058 Uiso calc PR 0.767(2) A 1
C C62 0.1527(6) -0.03429(19) 0.1031(3) 0.0349(13) Uani d P 0.767(2) A 1
H H62A 0.1005 -0.0121 0.0769 0.042 Uiso calc PR 0.767(2) A 1
H H62B 0.2514 -0.0295 0.0984 0.042 Uiso calc PR 0.767(2) A 1
Ni Ni20 0.4248(4) 0.01171(14) 0.2561(2) 0.0243(8) Uani d P 0.233(2) A -2
P P100 0.2668(5) 0.00940(15) 0.1526(2) 0.0271(11) Uani d P 0.233(2) A -2
C C100 0.7928(15) 0.0277(4) 0.3293(8) 0.0257(17) Uani d PDU 0.233(2) A -2
H H100 0.8782 0.0415 0.3257 0.031 Uiso calc PR 0.233(2) A -2
C C104 0.5564(15) 0.0313(4) 0.3539(8) 0.0257(17) Uani d PDU 0.233(2) A -2
H H104 0.482 0.048 0.3671 0.031 Uiso calc PR 0.233(2) A -2
C C103 0.5474(15) -0.0124(4) 0.3528(8) 0.0257(17) Uani d PDU 0.233(2) A -2
H H103 0.467 -0.0264 0.3652 0.031 Uiso calc PR 0.233(2) A -2
C C101 0.7851(15) -0.0158(4) 0.3286(8) 0.0257(17) Uani d PDU 0.233(2) A -2
H H101 0.8658 -0.0321 0.3252 0.031 Uiso calc PR 0.233(2) A -2
C C102 0.6615(18) -0.0359(6) 0.3328(12) 0.0257(17) Uani d PDU 0.233(2) A -2
C C105 0.6772(19) 0.0508(6) 0.3352(13) 0.0257(17) Uani d PDU 0.233(2) A -2
C C200 0.322(2) 0.0056(6) 0.0643(10) 0.042(3) Uani d PU 0.233(2) A -2
H H200 0.2385 0.0098 0.0324 0.05 Uiso calc PR 0.233(2) A -2
C C202 0.424(2) -0.0391(6) -0.0269(10) 0.042(3) Uani d PU 0.233(2) A -2
H H20A 0.4807 -0.0643 -0.0359 0.05 Uiso calc PR 0.233(2) A -2
H H20B 0.3434 -0.0384 -0.06 0.05 Uiso calc PR 0.233(2) A -2
C C203 0.492(2) -0.0060(7) -0.0288(12) 0.048(5) Uani d PU 0.233(2) A -2
H H20C 0.5263 -0.0065 -0.0747 0.058 Uiso calc PR 0.233(2) A -2
H H20D 0.573 -0.0118 0.0028 0.058 Uiso calc PR 0.233(2) A -2
C C201 0.380(2) -0.0388(7) 0.0502(10) 0.048(5) Uani d PU 0.233(2) A -2
H H20E 0.3101 -0.0608 0.0562 0.057 Uiso calc PR 0.233(2) A -2
H H20F 0.4605 -0.0447 0.0821 0.057 Uiso calc PR 0.233(2) A -2
C C204 0.467(2) 0.0353(6) -0.0185(10) 0.042(3) Uani d PU 0.233(2) A -2
H H20G 0.3945 0.0456 -0.0519 0.05 Uiso calc PR 0.233(2) A -2
H H20H 0.551 0.0522 -0.0232 0.05 Uiso calc PR 0.233(2) A -2
C C205 0.425(2) 0.0385(7) 0.0478(10) 0.047(4) Uani d PU 0.233(2) A -2
H H20I 0.385 0.0669 0.0538 0.056 Uiso calc PR 0.233(2) A -2
H H20J 0.5061 0.0358 0.0804 0.056 Uiso calc PR 0.233(2) A -2
C C300 0.1685(17) 0.0609(6) 0.1527(11) 0.028(4) Uani d PDU 0.233(2) A -2
H H300 0.239 0.0839 0.1546 0.033 Uiso calc PR 0.233(2) A -2
C C305 0.095(3) 0.0652(6) 0.2172(11) 0.038(5) Uani d PDU 0.233(2) A -2
H H30A 0.1556 0.0563 0.2571 0.046 Uiso calc PR 0.233(2) A -2
H H30B 0.0119 0.0472 0.2148 0.046 Uiso calc PR 0.233(2) A -2
C C301 0.071(2) 0.0707(5) 0.0909(9) 0.045(5) Uani d PDU 0.233(2) A -2
H H30C -0.0108 0.0523 0.0907 0.054 Uiso calc PR 0.233(2) A -2
H H30D 0.117 0.0654 0.0486 0.054 Uiso calc PR 0.233(2) A -2
C C333 -0.041(3) 0.1241(10) 0.1607(14) 0.066(8) Uani d PDU 0.233(2) A -2
H H33A -0.0733 0.1538 0.1627 0.079 Uiso calc PR 0.233(2) A -2
H H33B -0.1221 0.1053 0.1607 0.079 Uiso calc PR 0.233(2) A -2
C C302 0.029(4) 0.1175(7) 0.0947(12) 0.060(7) Uani d PDU 0.233(2) A -2
H H30E 0.1102 0.136 0.094 0.072 Uiso calc PR 0.233(2) A -2
H H30F -0.0352 0.1248 0.0552 0.072 Uiso calc PR 0.233(2) A -2
C C304 0.054(2) 0.1147(5) 0.2236(10) 0.049(5) Uani d PDU 0.233(2) A -2
H H30G 0.0071 0.1198 0.2655 0.059 Uiso calc PR 0.233(2) A -2
H H30H 0.1369 0.1329 0.2245 0.059 Uiso calc PR 0.233(2) A -2
C C400 0.144(3) -0.0355(11) 0.1573(15) 0.021(5) Uani d PU 0.233(2) A -2
H H400 0.1985 -0.0616 0.1495 0.025 Uiso calc PR 0.233(2) A -2
C C401 0.089(2) -0.0416(6) 0.2286(10) 0.036(4) Uani d PU 0.233(2) A -2
H H40D 0.1661 -0.0392 0.2639 0.043 Uiso calc PR 0.233(2) A -2
H H40E 0.0217 -0.0193 0.2367 0.043 Uiso calc PR 0.233(2) A -2
C C402 0.023(2) -0.0853(6) 0.2328(10) 0.039(4) Uani d PU 0.233(2) A -2
H H40F 0.0906 -0.1077 0.2257 0.047 Uiso calc PR 0.233(2) A -2
H H40G -0.0119 -0.0893 0.2782 0.047 Uiso calc PR 0.233(2) A -2
C C403 -0.094(5) -0.0882(15) 0.1788(18) 0.040(6) Uani d PU 0.233(2) A -2
H H40H -0.164 -0.0665 0.1873 0.048 Uiso calc PR 0.233(2) A -2
H H40I -0.138 -0.1164 0.1808 0.048 Uiso calc PR 0.233(2) A -2
C C404 -0.043(3) -0.0814(8) 0.1084(16) 0.034(6) Uani d PDU 0.233(2) A -2
H H40J -0.1206 -0.0836 0.0735 0.041 Uiso calc PR 0.233(2) A -2
H H40K 0.0246 -0.1036 0.0992 0.041 Uiso calc PR 0.233(2) A -2
C C405 0.023(2) -0.0375(6) 0.1049(11) 0.043(5) Uani d PDU 0.233(2) A -2
H H40L 0.0545 -0.0327 0.059 0.051 Uiso calc PR 0.233(2) A -2
H H40M -0.0442 -0.0153 0.1142 0.051 Uiso calc PR 0.233(2) A -2
C C81 0.4112(6) 0.0885(2) 0.5037(3) 0.085(2) Uani d . 1.0 . .
H H81A 0.3936 0.0616 0.4789 0.102 Uiso calc R 1.0 . .
H H81B 0.3421 0.0916 0.5376 0.102 Uiso calc R 1.0 . .
C C82 0.5140(7) 0.1517(2) 0.4786(4) 0.0754(18) Uani d . 1.0 . .
H H82A 0.4788 0.177 0.5014 0.091 Uiso calc R 1.0 . .
H H82B 0.5598 0.1608 0.438 0.091 Uiso calc R 1.0 . .
C C80 0.4019(8) 0.1212(2) 0.4601(3) 0.085(2) Uani d . 1.0 . .
H H80A 0.3121 0.1354 0.4621 0.102 Uiso calc R 1.0 . .
H H80B 0.4095 0.1108 0.4132 0.102 Uiso calc R 1.0 . .
C C83 0.6103(11) 0.1268(3) 0.5264(4) 0.129(4) Uani d . 1.0 . .
H H83A 0.6987 0.1228 0.506 0.155 Uiso calc R 1.0 . .
H H83B 0.6278 0.1426 0.5695 0.155 Uiso calc R 1.0 . .
O C85 0.5535(11) 0.0881(4) 0.5391(6) 0.265(7) Uani d . 1.0 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.399(5) ?
C1 C6 . 1.401(6) ?
C1 S1 . 1.780(4) ?
C2 C3 . 1.399(5) ?
C2 C7 . 1.471(7) ?
C2 C105 . 1.51(2) ?
C3 C4 . 1.377(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.402(5) ?
C4 C39 . 1.535(5) ?
C5 C6 . 1.393(5) ?
C5 H5 . 0.95 ?
C6 C30 . 1.502(5) ?
C13 C18 . 1.393(6) ?
C13 C14 . 1.396(6) ?
C13 C10 . 1.443(7) ?
C13 C102 . 1.593(19) ?
C14 C15 . 1.408(6) ?
C14 S2 . 1.776(4) ?
C15 C16 . 1.386(6) ?
C15 C19 . 1.501(6) ?
C16 C17 . 1.397(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.390(6) ?
C17 C28 . 1.536(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.394(6) ?
C19 C24 . 1.399(5) ?
C20 C21 . 1.393(6) ?
C20 C25 . 1.508(6) ?
C21 C22 . 1.383(6) ?
C21 H21 . 0.95 ?
C22 C23 . 1.385(6) ?
C22 C26 . 1.514(6) ?
C23 C24 . 1.381(6) ?
C23 H23 . 0.95 ?
C24 C27 . 1.502(6) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C44 . 1.522(6) ?
C28 C29 . 1.526(6) ?
C28 C43 . 1.532(6) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C35 . 1.399(5) ?
C30 C31 . 1.405(5) ?
C31 C32 . 1.390(6) ?
C31 C36 . 1.509(6) ?
C32 C33 . 1.389(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.389(6) ?
C33 C37 . 1.513(6) ?
C34 C35 . 1.389(5) ?
C34 H34 . 0.95 ?
C35 C38 . 1.500(6) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C42 . 1.521(6) ?
C39 C40 . 1.530(6) ?
C39 C41 . 1.535(6) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
S1 Ni1 . 2.2593(17) ?
S1 Ni20 . 2.268(4) ?
S2 Ni1 . 2.2220(18) ?
S2 Ni20 . 2.361(4) ?
Ni1 C11 . 2.280(5) ?
Ni1 C12 . 2.289(5) ?
Ni1 P1 . 2.3533(18) ?
P1 C51 . 1.836(5) ?
P1 C57 . 1.851(11) ?
P1 C45 . 1.863(6) ?
C7 C8 . 1.370(7) ?
C7 C12 . 1.415(7) ?
C8 C9 . 1.399(7) ?
C8 H8 . 0.95 ?
C9 C10 . 1.377(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.425(7) ?
C11 C12 . 1.374(7) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C45 C50 . 1.528(8) ?
C45 C46 . 1.536(7) ?
C45 H45 . 1.0 ?
C46 C47 . 1.527(8) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.530(9) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.522(9) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.556(9) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.539(7) ?
C51 C56 . 1.543(7) ?
C51 H51 . 1.0 ?
C52 C53 . 1.551(8) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.511(8) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C55 . 1.529(8) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C56 . 1.537(8) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 C58 . 1.533(12) ?
C57 C62 . 1.538(8) ?
C57 H57 . 1.0 ?
C58 C59 . 1.556(13) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 C60 . 1.511(12) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.515(14) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 C62 . 1.534(8) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
Ni20 C103 . 2.308(16) ?
Ni20 C104 . 2.325(16) ?
Ni20 P100 . 2.474(6) ?
P100 C200 . 1.865(18) ?
P100 C400 . 1.87(3) ?
P100 C300 . 1.888(17) ?
C100 C105 . 1.359(16) ?
C100 C101 . 1.375(16) ?
C100 H100 . 0.95 ?
C104 C103 . 1.382(16) ?
C104 C105 . 1.407(17) ?
C104 H104 . 0.95 ?
C103 C102 . 1.422(16) ?
C103 H103 . 0.95 ?
C101 C102 . 1.374(16) ?
C101 H101 . 0.95 ?
C200 C205 . 1.50(3) ?
C200 C201 . 1.54(3) ?
C200 H200 . 1.0 ?
C202 C203 . 1.24(3) ?
C202 C201 . 1.61(2) ?
C202 H20A . 0.99 ?
C202 H20B . 0.99 ?
C203 C204 . 1.34(3) ?
C203 H20C . 0.99 ?
C203 H20D . 0.99 ?
C201 H20E . 0.99 ?
C201 H20F . 0.99 ?
C204 C205 . 1.41(2) ?
C204 H20G . 0.99 ?
C204 H20H . 0.99 ?
C205 H20I . 0.99 ?
C205 H20J . 0.99 ?
C300 C305 . 1.515(17) ?
C300 C301 . 1.525(17) ?
C300 H300 . 1.0 ?
C305 C304 . 1.620(13) ?
C305 H30A . 0.99 ?
C305 H30B . 0.99 ?
C301 C302 . 1.537(18) ?
C301 H30C . 0.99 ?
C301 H30D . 0.99 ?
C333 C304 . 1.53(2) ?
C333 C302 . 1.528(19) ?
C333 H33A . 0.99 ?
C333 H33B . 0.99 ?
C302 H30E . 0.99 ?
C302 H30F . 0.99 ?
C304 H30G . 0.99 ?
C304 H30H . 0.99 ?
C400 C405 . 1.51(4) ?
C400 C401 . 1.55(3) ?
C400 H400 . 1.0 ?
C401 C402 . 1.53(3) ?
C401 H40D . 0.99 ?
C401 H40E . 0.99 ?
C402 C403 . 1.51(5) ?
C402 H40F . 0.99 ?
C402 H40G . 0.99 ?
C403 C404 . 1.53(3) ?
C403 H40H . 0.99 ?
C403 H40I . 0.99 ?
C404 C405 . 1.532(18) ?
C404 H40J . 0.99 ?
C404 H40K . 0.99 ?
C405 H40L . 0.99 ?
C405 H40M . 0.99 ?
C81 C80 . 1.341(8) ?
C81 C85 . 1.513(11) ?
C81 H81A . 0.99 ?
C81 H81B . 0.99 ?
C82 C80 . 1.485(9) ?
C82 C83 . 1.504(10) ?
C82 H82A . 0.99 ?
C82 H82B . 0.99 ?
C80 H80A . 0.99 ?
C80 H80B . 0.99 ?
C83 C85 . 1.374(11) ?
C83 H83A . 0.99 ?
C83 H83B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.0(3) ?
C2 C1 S1 . . 123.7(3) ?
C6 C1 S1 . . 118.3(3) ?
C3 C2 C1 . . 121.2(4) ?
C3 C2 C7 . . 123.0(4) ?
C1 C2 C7 . . 115.4(4) ?
C3 C2 C105 . . 117.8(10) ?
C1 C2 C105 . . 120.2(9) ?
C7 C2 C105 . . 16.3(9) ?
C4 C3 C2 . . 121.6(3) ?
C4 C3 H3 . . 119.2 ?
C2 C3 H3 . . 119.2 ?
C3 C4 C5 . . 116.8(3) ?
C3 C4 C39 . . 123.6(3) ?
C5 C4 C39 . . 119.6(3) ?
C6 C5 C4 . . 123.0(4) ?
C6 C5 H5 . . 118.5 ?
C4 C5 H5 . . 118.5 ?
C5 C6 C1 . . 119.4(3) ?
C5 C6 C30 . . 117.5(3) ?
C1 C6 C30 . . 123.0(3) ?
C18 C13 C14 . . 121.5(4) ?
C18 C13 C10 . . 122.8(4) ?
C14 C13 C10 . . 115.4(4) ?
C18 C13 C102 . . 116.5(9) ?
C14 C13 C102 . . 120.7(9) ?
C10 C13 C102 . . 17.7(8) ?
C13 C14 C15 . . 117.8(4) ?
C13 C14 S2 . . 124.3(3) ?
C15 C14 S2 . . 117.9(3) ?
C16 C15 C14 . . 119.0(4) ?
C16 C15 C19 . . 118.4(4) ?
C14 C15 C19 . . 122.6(4) ?
C15 C16 C17 . . 124.1(4) ?
C15 C16 H16 . . 117.9 ?
C17 C16 H16 . . 117.9 ?
C18 C17 C16 . . 115.9(4) ?
C18 C17 C28 . . 123.2(4) ?
C16 C17 C28 . . 120.8(4) ?
C17 C18 C13 . . 121.6(4) ?
C17 C18 H18 . . 119.2 ?
C13 C18 H18 . . 119.2 ?
C20 C19 C24 . . 120.1(4) ?
C20 C19 C15 . . 120.2(4) ?
C24 C19 C15 . . 119.5(4) ?
C21 C20 C19 . . 119.0(4) ?
C21 C20 C25 . . 120.6(4) ?
C19 C20 C25 . . 120.4(4) ?
C22 C21 C20 . . 121.8(4) ?
C22 C21 H21 . . 119.1 ?
C20 C21 H21 . . 119.1 ?
C21 C22 C23 . . 117.9(4) ?
C21 C22 C26 . . 120.6(4) ?
C23 C22 C26 . . 121.5(4) ?
C24 C23 C22 . . 122.3(4) ?
C24 C23 H23 . . 118.8 ?
C22 C23 H23 . . 118.8 ?
C23 C24 C19 . . 118.8(4) ?
C23 C24 C27 . . 120.8(4) ?
C19 C24 C27 . . 120.3(4) ?
C20 C25 H25A . . 109.5 ?
C20 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C20 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C22 C26 H26A . . 109.5 ?
C22 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C22 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C44 C28 C29 . . 109.4(4) ?
C44 C28 C43 . . 109.4(4) ?
C29 C28 C43 . . 107.6(4) ?
C44 C28 C17 . . 110.4(4) ?
C29 C28 C17 . . 107.7(3) ?
C43 C28 C17 . . 112.2(3) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C35 C30 C31 . . 120.0(4) ?
C35 C30 C6 . . 120.0(3) ?
C31 C30 C6 . . 119.8(3) ?
C32 C31 C30 . . 118.9(4) ?
C32 C31 C36 . . 120.4(4) ?
C30 C31 C36 . . 120.7(4) ?
C33 C32 C31 . . 121.9(4) ?
C33 C32 H32 . . 119.1 ?
C31 C32 H32 . . 119.1 ?
C34 C33 C32 . . 118.2(4) ?
C34 C33 C37 . . 121.2(4) ?
C32 C33 C37 . . 120.6(4) ?
C33 C34 C35 . . 121.8(4) ?
C33 C34 H34 . . 119.1 ?
C35 C34 H34 . . 119.1 ?
C34 C35 C30 . . 119.2(4) ?
C34 C35 C38 . . 120.3(4) ?
C30 C35 C38 . . 120.5(3) ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C33 C37 H37A . . 109.5 ?
C33 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C33 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C42 C39 C40 . . 109.5(4) ?
C42 C39 C41 . . 107.6(3) ?
C40 C39 C41 . . 108.4(4) ?
C42 C39 C4 . . 110.1(3) ?
C40 C39 C4 . . 109.6(3) ?
C41 C39 C4 . . 111.6(3) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C28 C43 H43A . . 109.5 ?
C28 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C28 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C28 C44 H44A . . 109.5 ?
C28 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C28 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C1 S1 Ni1 . . 121.95(14) ?
C1 S1 Ni20 . . 120.04(17) ?
Ni1 S1 Ni20 . . 14.72(9) ?
C14 S2 Ni1 . . 121.71(15) ?
C14 S2 Ni20 . . 117.95(17) ?
Ni1 S2 Ni20 . . 14.12(9) ?
S2 Ni1 S1 . . 170.30(8) ?
S2 Ni1 C11 . . 76.68(13) ?
S1 Ni1 C11 . . 112.62(13) ?
S2 Ni1 C12 . . 111.60(14) ?
S1 Ni1 C12 . . 77.63(13) ?
C11 Ni1 C12 . . 35.00(17) ?
S2 Ni1 P1 . . 86.48(6) ?
S1 Ni1 P1 . . 84.74(6) ?
C11 Ni1 P1 . . 160.81(14) ?
C12 Ni1 P1 . . 160.69(14) ?
C51 P1 C57 . . 103.1(3) ?
C51 P1 C45 . . 103.3(3) ?
C57 P1 C45 . . 109.6(4) ?
C51 P1 Ni1 . . 111.63(18) ?
C57 P1 Ni1 . . 113.5(3) ?
C45 P1 Ni1 . . 114.6(2) ?
C8 C7 C12 . . 119.7(5) ?
C8 C7 C2 . . 123.5(5) ?
C12 C7 C2 . . 116.6(4) ?
C7 C8 C9 . . 120.4(5) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C10 C9 C8 . . 120.9(5) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C11 . . 118.5(5) ?
C9 C10 C13 . . 123.4(5) ?
C11 C10 C13 . . 118.0(4) ?
C12 C11 C10 . . 120.5(4) ?
C12 C11 Ni1 . . 72.9(3) ?
C10 C11 Ni1 . . 108.9(3) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
Ni1 C11 H11 . . 88.3 ?
C11 C12 C7 . . 119.8(4) ?
C11 C12 Ni1 . . 72.1(3) ?
C7 C12 Ni1 . . 109.7(3) ?
C11 C12 H12 . . 120.1 ?
C7 C12 H12 . . 120.1 ?
Ni1 C12 H12 . . 88.3 ?
C50 C45 C46 . . 109.6(5) ?
C50 C45 P1 . . 116.8(4) ?
C46 C45 P1 . . 114.2(5) ?
C50 C45 H45 . . 105.0 ?
C46 C45 H45 . . 105.0 ?
P1 C45 H45 . . 105.0 ?
C47 C46 C45 . . 108.4(5) ?
C47 C46 H46A . . 110.0 ?
C45 C46 H46A . . 110.0 ?
C47 C46 H46B . . 110.0 ?
C45 C46 H46B . . 110.0 ?
H46A C46 H46B . . 108.4 ?
C46 C47 C48 . . 111.5(5) ?
C46 C47 H47A . . 109.3 ?
C48 C47 H47A . . 109.3 ?
C46 C47 H47B . . 109.3 ?
C48 C47 H47B . . 109.3 ?
H47A C47 H47B . . 108.0 ?
C49 C48 C47 . . 111.7(6) ?
C49 C48 H48A . . 109.3 ?
C47 C48 H48A . . 109.3 ?
C49 C48 H48B . . 109.3 ?
C47 C48 H48B . . 109.3 ?
H48A C48 H48B . . 108.0 ?
C48 C49 C50 . . 109.9(6) ?
C48 C49 H49A . . 109.7 ?
C50 C49 H49A . . 109.7 ?
C48 C49 H49B . . 109.7 ?
C50 C49 H49B . . 109.7 ?
H49A C49 H49B . . 108.2 ?
C45 C50 C49 . . 108.3(5) ?
C45 C50 H50A . . 110.0 ?
C49 C50 H50A . . 110.0 ?
C45 C50 H50B . . 110.0 ?
C49 C50 H50B . . 110.0 ?
H50A C50 H50B . . 108.4 ?
C52 C51 C56 . . 110.9(4) ?
C52 C51 P1 . . 112.1(4) ?
C56 C51 P1 . . 112.8(4) ?
C52 C51 H51 . . 106.9 ?
C56 C51 H51 . . 106.9 ?
P1 C51 H51 . . 106.9 ?
C51 C52 C53 . . 110.7(5) ?
C51 C52 H52A . . 109.5 ?
C53 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
C53 C52 H52B . . 109.5 ?
H52A C52 H52B . . 108.1 ?
C54 C53 C52 . . 110.4(5) ?
C54 C53 H53A . . 109.6 ?
C52 C53 H53A . . 109.6 ?
C54 C53 H53B . . 109.6 ?
C52 C53 H53B . . 109.6 ?
H53A C53 H53B . . 108.1 ?
C53 C54 C55 . . 112.5(5) ?
C53 C54 H54A . . 109.1 ?
C55 C54 H54A . . 109.1 ?
C53 C54 H54B . . 109.1 ?
C55 C54 H54B . . 109.1 ?
H54A C54 H54B . . 107.8 ?
C54 C55 C56 . . 110.3(5) ?
C54 C55 H55A . . 109.6 ?
C56 C55 H55A . . 109.6 ?
C54 C55 H55B . . 109.6 ?
C56 C55 H55B . . 109.6 ?
H55A C55 H55B . . 108.1 ?
C55 C56 C51 . . 110.6(5) ?
C55 C56 H56A . . 109.5 ?
C51 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 108.1 ?
C58 C57 C62 . . 109.9(8) ?
C58 C57 P1 . . 117.2(6) ?
C62 C57 P1 . . 114.0(6) ?
C58 C57 H57 . . 104.8 ?
C62 C57 H57 . . 104.8 ?
P1 C57 H57 . . 104.8 ?
C57 C58 C59 . . 108.0(7) ?
C57 C58 H58A . . 110.1 ?
C59 C58 H58A . . 110.1 ?
C57 C58 H58B . . 110.1 ?
C59 C58 H58B . . 110.1 ?
H58A C58 H58B . . 108.4 ?
C60 C59 C58 . . 111.4(9) ?
C60 C59 H59A . . 109.3 ?
C58 C59 H59A . . 109.3 ?
C60 C59 H59B . . 109.3 ?
C58 C59 H59B . . 109.3 ?
H59A C59 H59B . . 108.0 ?
C59 C60 C61 . . 111.0(8) ?
C59 C60 H60A . . 109.4 ?
C61 C60 H60A . . 109.4 ?
C59 C60 H60B . . 109.4 ?
C61 C60 H60B . . 109.4 ?
H60A C60 H60B . . 108.0 ?
C60 C61 C62 . . 111.4(6) ?
C60 C61 H61A . . 109.4 ?
C62 C61 H61A . . 109.4 ?
C60 C61 H61B . . 109.4 ?
C62 C61 H61B . . 109.4 ?
H61A C61 H61B . . 108.0 ?
C61 C62 C57 . . 109.0(6) ?
C61 C62 H62A . . 109.9 ?
C57 C62 H62A . . 109.9 ?
C61 C62 H62B . . 109.9 ?
C57 C62 H62B . . 109.9 ?
H62A C62 H62B . . 108.3 ?
S1 Ni20 C103 . . 117.3(4) ?
S1 Ni20 C104 . . 82.8(4) ?
C103 Ni20 C104 . . 34.7(4) ?
S1 Ni20 S2 . . 149.4(2) ?
C103 Ni20 S2 . . 87.0(4) ?
C104 Ni20 S2 . . 120.8(4) ?
S1 Ni20 P100 . . 84.16(17) ?
C103 Ni20 P100 . . 158.4(4) ?
C104 Ni20 P100 . . 165.8(4) ?
S2 Ni20 P100 . . 73.44(16) ?
C200 P100 C400 . . 103.3(10) ?
C200 P100 C300 . . 103.8(10) ?
C400 P100 C300 . . 108.8(12) ?
C200 P100 Ni20 . . 124.7(8) ?
C400 P100 Ni20 . . 110.4(11) ?
C300 P100 Ni20 . . 105.2(6) ?
C105 C100 C101 . . 119.4(14) ?
C105 C100 H100 . . 120.3 ?
C101 C100 H100 . . 120.3 ?
C103 C104 C105 . . 119.1(13) ?
C103 C104 Ni20 . . 72.0(9) ?
C105 C104 Ni20 . . 108.9(14) ?
C103 C104 H104 . . 120.4 ?
C105 C104 H104 . . 120.4 ?
Ni20 C104 H104 . . 89.2 ?
C104 C103 C102 . . 118.4(13) ?
C104 C103 Ni20 . . 73.3(9) ?
C102 C103 Ni20 . . 108.3(13) ?
C104 C103 H103 . . 120.8 ?
C102 C103 H103 . . 120.8 ?
Ni20 C103 H103 . . 88.5 ?
C102 C101 C100 . . 120.6(14) ?
C102 C101 H101 . . 119.7 ?
C100 C101 H101 . . 119.7 ?
C101 C102 C103 . . 119.3(15) ?
C101 C102 C13 . . 116.7(12) ?
C103 C102 C13 . . 123.5(13) ?
C100 C105 C104 . . 120.6(16) ?
C100 C105 C2 . . 118.2(14) ?
C104 C105 C2 . . 120.9(13) ?
C205 C200 C201 . . 108.8(17) ?
C205 C200 P100 . . 113.8(15) ?
C201 C200 P100 . . 111.3(14) ?
C205 C200 H200 . . 107.6 ?
C201 C200 H200 . . 107.6 ?
P100 C200 H200 . . 107.6 ?
C203 C202 C201 . . 101.6(19) ?
C203 C202 H20A . . 111.4 ?
C201 C202 H20A . . 111.4 ?
C203 C202 H20B . . 111.4 ?
C201 C202 H20B . . 111.4 ?
H20A C202 H20B . . 109.3 ?
C202 C203 C204 . . 135.(2) ?
C202 C203 H20C . . 103.3 ?
C204 C203 H20C . . 103.3 ?
C202 C203 H20D . . 103.3 ?
C204 C203 H20D . . 103.3 ?
H20C C203 H20D . . 105.2 ?
C200 C201 C202 . . 107.8(16) ?
C200 C201 H20E . . 110.1 ?
C202 C201 H20E . . 110.1 ?
C200 C201 H20F . . 110.1 ?
C202 C201 H20F . . 110.1 ?
H20E C201 H20F . . 108.5 ?
C203 C204 C205 . . 106.2(19) ?
C203 C204 H20G . . 110.5 ?
C205 C204 H20G . . 110.5 ?
C203 C204 H20H . . 110.5 ?
C205 C204 H20H . . 110.5 ?
H20G C204 H20H . . 108.7 ?
C204 C205 C200 . . 113.7(19) ?
C204 C205 H20I . . 108.8 ?
C200 C205 H20I . . 108.8 ?
C204 C205 H20J . . 108.8 ?
C200 C205 H20J . . 108.8 ?
H20I C205 H20J . . 107.7 ?
C305 C300 C301 . . 110.3(16) ?
C305 C300 P100 . . 110.6(14) ?
C301 C300 P100 . . 117.5(13) ?
C305 C300 H300 . . 105.9 ?
C301 C300 H300 . . 105.9 ?
P100 C300 H300 . . 105.9 ?
C300 C305 C304 . . 106.6(14) ?
C300 C305 H30A . . 110.4 ?
C304 C305 H30A . . 110.4 ?
C300 C305 H30B . . 110.4 ?
C304 C305 H30B . . 110.4 ?
H30A C305 H30B . . 108.6 ?
C300 C301 C302 . . 108.1(16) ?
C300 C301 H30C . . 110.1 ?
C302 C301 H30C . . 110.1 ?
C300 C301 H30D . . 110.1 ?
C302 C301 H30D . . 110.1 ?
H30C C301 H30D . . 108.4 ?
C304 C333 C302 . . 112.4(19) ?
C304 C333 H33A . . 109.1 ?
C302 C333 H33A . . 109.1 ?
C304 C333 H33B . . 109.1 ?
C302 C333 H33B . . 109.1 ?
H33A C333 H33B . . 107.8 ?
C333 C302 C301 . . 108.2(17) ?
C333 C302 H30E . . 110.1 ?
C301 C302 H30E . . 110.1 ?
C333 C302 H30F . . 110.1 ?
C301 C302 H30F . . 110.1 ?
H30E C302 H30F . . 108.4 ?
C333 C304 C305 . . 105.3(15) ?
C333 C304 H30G . . 110.7 ?
C305 C304 H30G . . 110.7 ?
C333 C304 H30H . . 110.7 ?
C305 C304 H30H . . 110.7 ?
H30G C304 H30H . . 108.8 ?
C405 C400 C401 . . 108.(2) ?
C405 C400 P100 . . 118.(2) ?
C401 C400 P100 . . 113.9(19) ?
C405 C400 H400 . . 105.1 ?
C401 C400 H400 . . 105.1 ?
P100 C400 H400 . . 105.1 ?
C402 C401 C400 . . 109.7(19) ?
C402 C401 H40D . . 109.7 ?
C400 C401 H40D . . 109.7 ?
C402 C401 H40E . . 109.7 ?
C400 C401 H40E . . 109.7 ?
H40D C401 H40E . . 108.2 ?
C403 C402 C401 . . 109.(2) ?
C403 C402 H40F . . 109.9 ?
C401 C402 H40F . . 109.9 ?
C403 C402 H40G . . 109.9 ?
C401 C402 H40G . . 109.9 ?
H40F C402 H40G . . 108.3 ?
C402 C403 C404 . . 111.(3) ?
C402 C403 H40H . . 109.5 ?
C404 C403 H40H . . 109.5 ?
C402 C403 H40I . . 109.5 ?
C404 C403 H40I . . 109.5 ?
H40H C403 H40I . . 108.1 ?
C403 C404 C405 . . 110.(2) ?
C403 C404 H40J . . 109.7 ?
C405 C404 H40J . . 109.7 ?
C403 C404 H40K . . 109.7 ?
C405 C404 H40K . . 109.7 ?
H40J C404 H40K . . 108.2 ?
C400 C405 C404 . . 109.(2) ?
C400 C405 H40L . . 110.0 ?
C404 C405 H40L . . 110.0 ?
C400 C405 H40M . . 110.0 ?
C404 C405 H40M . . 110.0 ?
H40L C405 H40M . . 108.4 ?
C80 C81 C85 . . 108.7(6) ?
C80 C81 H81A . . 110.0 ?
C85 C81 H81A . . 110.0 ?
C80 C81 H81B . . 110.0 ?
C85 C81 H81B . . 110.0 ?
H81A C81 H81B . . 108.3 ?
C80 C82 C83 . . 103.6(6) ?
C80 C82 H82A . . 111.0 ?
C83 C82 H82A . . 111.0 ?
C80 C82 H82B . . 111.0 ?
C83 C82 H82B . . 111.0 ?
H82A C82 H82B . . 109.0 ?
C81 C80 C82 . . 109.0(6) ?
C81 C80 H80A . . 109.9 ?
C82 C80 H80A . . 109.9 ?
C81 C80 H80B . . 109.9 ?
C82 C80 H80B . . 109.9 ?
H80A C80 H80B . . 108.3 ?
C85 C83 C82 . . 109.5(7) ?
C85 C83 H83A . . 109.8 ?
C82 C83 H83A . . 109.8 ?
C85 C83 H83B . . 109.8 ?
C82 C83 H83B . . 109.8 ?
H83A C83 H83B . . 108.2 ?
C83 C85 C81 . . 106.2(8) ?

_chemical_properties_physical    
'Moisture-sensitive, Heat-sensitive, Light-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1042647'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Mes2tBu2S2Ni2(PMe3)2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H78 Ni2 P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         982.65

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8803(8)
_cell_length_b                   20.1160(10)
_cell_length_c                   17.6539(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.723(3)
_cell_angle_gamma                90
_cell_volume                     5371.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9723
_cell_measurement_theta_min      2.6931
_cell_measurement_theta_max      29.9502
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104

_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            75839
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_full        30.10
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
DELU, SIMU, and ISOR applied to C29, C43, and C44
;

_reflns_number_total             15591
_reflns_number_gt                12031
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1389
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.096
_refine_ls_number_reflns         15591
_refine_ls_number_parameters     571
_refine_ls_number_restraints     29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0475P)²+15.3949P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.171
_refine_diff_density_min         -0.847
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXL-2013 v2014/3 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni2 0.08157(2) 0.426801(18) 0.72272(2) 0.01459(9) Uani d . 1 . .
Ni Ni1 -0.08253(2) 0.40492(18) 0.72564(2) 0.01345(8) Uani d . 1 . .
S S1 -0.15583(4) 0.31299(4) 0.68277(4) 0.01568(14) Uani d . 1 . .
S S2 0.11166(5) 0.52293(4) 0.67671(4) 0.01736(14) Uani d . 1 . .
P P1 -0.16739(5) 0.47496(4) 0.64229(5) 0.01866(16) Uani d . 1 . .
P P2 0.07756(6) 0.36208(4) 0.62348(5) 0.02280(17) Uani d . 1 . .
C C1 -0.11458(18) 0.26260(14) 0.76892(16) 0.0146(5) Uani d . 1 . .
C C2 -0.04378(17) 0.28602(14) 0.83148(16) 0.0134(5) Uani d . 1 . .
C C3 -0.00614(18) 0.24782(14) 0.89945(16) 0.0160(5) Uani d . 1 . .
H H3 0.0423 0.2651 0.9407 0.019 Uiso calc R 1 . .
C C4 -0.03856(18) 0.18473(14) 0.90779(16) 0.0157(5) Uani d . 1 . .
C C5 -0.11069(19) 0.16248(14) 0.84529(17) 0.0164(5) Uani d . 1 . .
H H5 -0.1346 0.1199 0.8498 0.02 Uiso calc R 1 . .
C C6 -0.14930(18) 0.19959(14) 0.77658(16) 0.0148(5) Uani d . 1 . .
C C7 -0.00712(17) 0.35265(14) 0.82201(15) 0.0138(5) Uani d . 1 . .
C C8 -0.04421(17) 0.41181(14) 0.84031(16) 0.0142(5) Uani d . 1 . .
H H8 -0.0937 0.4127 0.862 0.017 Uiso d R 1 . .
C C9 -0.01072(18) 0.47134(14) 0.81851(15) 0.0143(5) Uani d . 1 . .
H H9 -0.0394 0.5133 0.8202 0.017 Uiso d R 1 . .
C C10 0.08478(18) 0.47429(14) 0.82448(16) 0.0149(5) Uani d . 1 . .
C C11 0.13311(18) 0.41473(15) 0.83805(16) 0.0165(5) Uani d . 1 . .
H H11 0.1955 0.4142 0.8572 0.02 Uiso d R 1 . .
C C12 0.08249(18) 0.35608(15) 0.81393(17) 0.0168(5) Uani d . 1 . .
H H12 0.1132 0.3168 0.8125 0.02 Uiso d R 1 . .
C C13 0.13036(18) 0.53969(14) 0.83432(16) 0.0151(5) Uani d . 1 . .
C C14 0.14430(18) 0.56870(14) 0.76717(16) 0.0151(5) Uani d . 1 . .
C C15 0.18469(18) 0.63136(14) 0.77545(17) 0.0154(5) Uani d . 1 . .
C C16 0.21424(19) 0.66032(15) 0.85072(17) 0.0186(6) Uani d . 1 . .
H H16 0.2424 0.7025 0.8558 0.022 Uiso calc R 1 . .
C C17 0.20453(19) 0.63045(16) 0.91922(17) 0.0186(6) Uani d . 1 . .
C C18 0.15994(19) 0.56993(15) 0.90870(17) 0.0182(6) Uani d . 1 . .
H H18 0.1495 0.5488 0.9531 0.022 Uiso calc R 1 . .
C C19 0.19478(19) 0.66929(14) 0.70583(17) 0.0166(5) Uani d . 1 . .
C C20 0.27217(19) 0.66438(15) 0.68363(18) 0.0192(6) Uani d . 1 . .
C C21 0.2811(2) 0.70322(16) 0.62092(18) 0.0222(6) Uani d . 1 . .
H H21 0.3335 0.6997 0.6059 0.027 Uiso calc R 1 . .
C C22 0.2151(2) 0.74682(16) 0.58006(18) 0.0227(6) Uani d . 1 . .
C C23 0.1383(2) 0.75067(17) 0.60239(19) 0.0237(6) Uani d . 1 . .
H H23 0.0924 0.78 0.5746 0.028 Uiso calc R 1 . .
C C24 0.1273(2) 0.71243(16) 0.66462(19) 0.0215(6) Uani d . 1 . .
C C25 0.3452(2) 0.61704(19) 0.7261(2) 0.0291(7) Uani d . 1 . .
H H25A 0.3246 0.5711 0.7146 0.044 Uiso calc R 1 . .
H H25B 0.3615 0.6249 0.7836 0.044 Uiso calc R 1 . .
H H25C 0.3968 0.6244 0.7078 0.044 Uiso calc R 1 . .
C C26 0.2264(3) 0.78915(18) 0.51280(19) 0.0302(8) Uani d . 1 . .
H H26A 0.2856 0.809 0.5289 0.045 Uiso calc R 1 . .
H H26B 0.1819 0.8245 0.5004 0.045 Uiso calc R 1 . .
H H26C 0.2191 0.7614 0.4656 0.045 Uiso calc R 1 . .
C C27 0.0434(2) 0.7177(2) 0.6871(2) 0.0331(8) Uani d . 1 . .
H H27A 0.0039 0.7502 0.6524 0.05 Uiso calc R 1 . .
H H27B 0.0575 0.7322 0.7425 0.05 Uiso calc R 1 . .
H H27C 0.0142 0.6743 0.6809 0.05 Uiso calc R 1 . .
C C28 0.2391(2) 0.66426(17) 1.00046(19) 0.0242(7) Uani d . 1 . .
C C29 0.2309(4) 0.6194(3) 1.0673(2) 0.0668(18) Uani d U 1 . .
H H29A 0.1688 0.6067 1.0573 0.1 Uiso calc R 1 . .
H H29B 0.2518 0.6432 1.118 0.1 Uiso calc R 1 . .
H H29C 0.2667 0.5793 1.0695 0.1 Uiso calc R 1 . .
C C30 -0.22345(18) 0.16896(14) 0.71265(16) 0.0153(5) Uani d . 1 . .
C C31 -0.31111(18) 0.18563(15) 0.70484(16) 0.0170(5) Uani d . 1 . .
C C32 -0.37918(19) 0.15391(16) 0.64701(17) 0.0192(6) Uani d . 1 . .
H H32 -0.4388 0.1652 0.6417 0.023 Uiso calc R 1 . .
C C33 -0.3617(2) 0.10616(16) 0.59693(17) 0.0197(6) Uani d . 1 . .
C C34 -0.2743(2) 0.08988(15) 0.60554(17) 0.0204(6) Uani d . 1 . .
H H34 -0.2616 0.0571 0.5718 0.024 Uiso calc R 1 . .
C C35 -0.20477(19) 0.12076(15) 0.66276(17) 0.0182(6) Uani d . 1 . .
C C36 -0.3325(2) 0.23821(18) 0.7572(2) 0.0264(7) Uani d . 1 . .
H H36A -0.3117 0.2236 0.8128 0.04 Uiso calc R 1 . .
H H36B -0.3966 0.2452 0.7413 0.04 Uiso calc R 1 . .
H H36C -0.3031 0.2799 0.7515 0.04 Uiso calc R 1 . .
C C37 -0.4350(2) 0.07358(19) 0.53270(19) 0.0291(7) Uani d . 1 . .
H H37A -0.4281 0.0838 0.4806 0.044 Uiso calc R 1 . .
H H37B -0.4922 0.0904 0.5349 0.044 Uiso calc R 1 . .
H H37C -0.4325 0.0253 0.5408 0.044 Uiso calc R 1 . .
C C38 -0.1101(2) 0.10314(19) 0.6688(2) 0.0301(7) Uani d . 1 . .
H H38A -0.0776 0.1437 0.6649 0.045 Uiso calc R 1 . .
H H38B -0.1097 0.0729 0.6254 0.045 Uiso calc R 1 . .
H H38C -0.082 0.0814 0.72 0.045 Uiso calc R 1 . .
C C39 0.0017(2) 0.13913(15) 0.97935(17) 0.0192(6) Uani d . 1 . .
C C40 0.0416(2) 0.07784(17) 0.9506(2) 0.0270(7) Uani d . 1 . .
H H40A -0.0046 0.0549 0.9091 0.04 Uiso calc R 1 . .
H H40B 0.0661 0.0476 0.9954 0.04 Uiso calc R 1 . .
H H40C 0.0887 0.0921 0.929 0.04 Uiso calc R 1 . .
C C41 0.0755(2) 0.17393(17) 1.04433(19) 0.0271(7) Uani d . 1 . .
H H41A 0.1226 0.1876 1.0225 0.041 Uiso calc R 1 . .
H H41B 0.0995 0.1432 1.0888 0.041 Uiso calc R 1 . .
H H41C 0.0513 0.2132 1.0632 0.041 Uiso calc R 1 . .
C C42 -0.0692(2) 0.11544(17) 1.01622(19) 0.0257(7) Uani d . 1 . .
H H42A -0.0937 0.1538 1.0365 0.039 Uiso calc R 1 . .
H H42B -0.0426 0.0847 1.06 0.039 Uiso calc R 1 . .
H H42C -0.1166 0.0927 0.9756 0.039 Uiso calc R 1 . .
C C43 0.3364(2) 0.6827(2) 1.0182(2) 0.0312(8) Uani d U 1 . .
H H43A 0.3575 0.704 1.0705 0.047 Uiso calc R 1 . .
H H43B 0.3431 0.7136 0.9774 0.047 Uiso calc R 1 . .
H H43C 0.3711 0.6425 1.0179 0.047 Uiso calc R 1 . .
C C44 0.1856(3) 0.7286(3) 0.9982(3) 0.0527(13) Uani d U 1 . .
H H44A 0.1235 0.7174 0.9905 0.079 Uiso calc R 1 . .
H H44B 0.1899 0.7568 0.9543 0.079 Uiso calc R 1 . .
H H44C 0.2093 0.7526 1.0486 0.079 Uiso calc R 1 . .
C C45 -0.2113(2) 0.4533(2) 0.5374(2) 0.0323(8) Uani d . 1 . .
H H45A -0.232 0.4071 0.5324 0.048 Uiso calc R 1 . .
H H45B -0.1647 0.4582 0.512 0.048 Uiso calc R 1 . .
H H45C -0.2607 0.4829 0.5115 0.048 Uiso calc R 1 . .
C C46 -0.1327(2) 0.56106(17) 0.6397(2) 0.0314(8) Uani d . 1 . .
H H46A -0.0777 0.5624 0.6255 0.047 Uiso calc R 1 . .
H H46B -0.123 0.5813 0.6922 0.047 Uiso calc R 1 . .
H H46C -0.1788 0.5857 0.6 0.047 Uiso calc R 1 . .
C C47 -0.2671(2) 0.48311(19) 0.6723(2) 0.0306(7) Uani d . 1 . .
H H47A -0.3116 0.5084 0.632 0.046 Uiso calc R 1 . .
H H47B -0.2528 0.5065 0.7234 0.046 Uiso calc R 1 . .
H H47C -0.2903 0.4388 0.6778 0.046 Uiso calc R 1 . .
C C48 0.0566(3) 0.27426(17) 0.6339(3) 0.0355(9) Uani d . 1 . .
H H48A 0.0005 0.2689 0.6455 0.053 Uiso calc R 1 . .
H H48B 0.1046 0.2554 0.6774 0.053 Uiso calc R 1 . .
H H48C 0.0535 0.2511 0.5842 0.053 Uiso calc R 1 . .
C C49 0.1842(3) 0.3634(2) 0.6054(3) 0.0509(12) Uani d . 1 . .
H H49A 0.1815 0.3358 0.559 0.076 Uiso calc R 1 . .
H H49B 0.2296 0.346 0.6521 0.076 Uiso calc R 1 . .
H H49C 0.1989 0.4092 0.5953 0.076 Uiso calc R 1 . .
C C50 0.0006(4) 0.3814(2) 0.5265(2) 0.0531(12) Uani d . 1 . .
H H50A 0.015 0.3545 0.4858 0.08 Uiso calc R 1 . .
H H50B 0.0051 0.4286 0.5149 0.08 Uiso calc R 1 . .
H H50C -0.0597 0.3713 0.5266 0.08 Uiso calc R 1 . .
C C100 0.0592(5) 0.9174(4) 0.7456(5) 0.096(3) Uani d DU 1 . .
H H10A 0.0903 0.8742 0.7511 0.115 Uiso calc R 1 . .
H H10B 0.0927 0.9474 0.7887 0.115 Uiso calc R 1 . .
C C101 -0.0306(4) 0.9088(4) 0.7475(4) 0.0804(19) Uani d DU 1 . .
H H10C -0.0607 0.9519 0.7399 0.121 Uiso calc R 1 . .
H H10D -0.0299 0.8902 0.799 0.121 Uiso calc R 1 . .
H H10E -0.0622 0.8784 0.7049 0.121 Uiso calc R 1 . .
C C102 0.0479(3) 0.9490(3) 0.6616(3) 0.0681(15) Uani d DU 1 . .
H H10F 0.0029 0.9235 0.6207 0.082 Uiso calc R 1 . .
H H10G 0.0262 0.9952 0.661 0.082 Uiso calc R 1 . .
C C103 0.1326(4) 0.9493(3) 0.6412(4) 0.0714(15) Uani d DU 1 . .
H H10H 0.1783 0.9726 0.6838 0.086 Uiso calc R 1 . .
H H10I 0.1525 0.9029 0.6392 0.086 Uiso calc R 1 . .
C C104 0.1247(3) 0.9822(3) 0.5636(3) 0.0689(17) Uani d DU 1 . .
H H10J 0.0861 0.9557 0.5203 0.103 Uiso calc R 1 . .
H H10K 0.1834 0.9857 0.5564 0.103 Uiso calc R 1 . .
H H10L 0.0995 1.0267 0.5631 0.103 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni2 C11 . 1.965(3) ?
Ni2 C10 . 2.022(3) ?
Ni2 C12 . 2.145(3) ?
Ni2 P2 . 2.1680(9) ?
Ni2 S2 . 2.2053(8) ?
Ni2 Ni1 . 2.6588(5) ?
Ni1 C8 . 1.933(3) ?
Ni1 C7 . 2.048(3) ?
Ni1 C9 . 2.153(3) ?
Ni1 P1 . 2.1815(8) ?
Ni1 S1 . 2.1934(8) ?
S1 C1 . 1.778(3) ?
S2 C14 . 1.778(3) ?
P1 C45 . 1.821(3) ?
P1 C46 . 1.822(3) ?
P1 C47 . 1.823(3) ?
P2 C49 . 1.816(4) ?
P2 C50 . 1.816(4) ?
P2 C48 . 1.817(4) ?
C1 C2 . 1.396(4) ?
C1 C6 . 1.405(4) ?
C2 C3 . 1.397(4) ?
C2 C7 . 1.491(4) ?
C3 C4 . 1.394(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.400(4) ?
C4 C39 . 1.535(4) ?
C5 C6 . 1.397(4) ?
C5 H5 . 0.95 ?
C6 C30 . 1.494(4) ?
C7 C8 . 1.408(4) ?
C7 C12 . 1.474(4) ?
C8 C9 . 1.411(4) ?
C8 H8 . 0.9737 ?
C9 C10 . 1.489(4) ?
C9 H9 . 0.9639 ?
C10 C11 . 1.404(4) ?
C10 C13 . 1.486(4) ?
C11 C12 . 1.418(4) ?
C11 H11 . 0.9448 ?
C12 H12 . 0.9325 ?
C13 C18 . 1.393(4) ?
C13 C14 . 1.398(4) ?
C14 C15 . 1.402(4) ?
C15 C16 . 1.395(4) ?
C15 C19 . 1.496(4) ?
C16 C17 . 1.400(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.392(4) ?
C17 C28 . 1.530(4) ?
C18 H18 . 0.95 ?
C19 C24 . 1.399(4) ?
C19 C20 . 1.402(4) ?
C20 C21 . 1.397(4) ?
C20 C25 . 1.512(4) ?
C21 C22 . 1.388(5) ?
C21 H21 . 0.95 ?
C22 C23 . 1.394(5) ?
C22 C26 . 1.516(4) ?
C23 C24 . 1.395(4) ?
C23 H23 . 0.95 ?
C24 C27 . 1.505(4) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.523(5) ?
C28 C43 . 1.525(4) ?
C28 C44 . 1.543(6) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C31 . 1.397(4) ?
C30 C35 . 1.401(4) ?
C31 C32 . 1.395(4) ?
C31 C36 . 1.510(4) ?
C32 C33 . 1.390(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.388(4) ?
C33 C37 . 1.506(4) ?
C34 C35 . 1.395(4) ?
C34 H34 . 0.95 ?
C35 C38 . 1.516(4) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C41 . 1.536(4) ?
C39 C42 . 1.538(4) ?
C39 C40 . 1.541(5) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C100 C101 . 1.447(8) ?
C100 C102 . 1.573(9) ?
C100 H10A . 0.99 ?
C100 H10B . 0.99 ?
C101 H10C . 0.98 ?
C101 H10D . 0.98 ?
C101 H10E . 0.98 ?
C102 C103 . 1.495(7) ?
C102 H10F . 0.99 ?
C102 H10G . 0.99 ?
C103 C104 . 1.491(8) ?
C103 H10H . 0.99 ?
C103 H10I . 0.99 ?
C104 H10J . 0.98 ?
C104 H10K . 0.98 ?
C104 H10L . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Ni2 C10 . . 41.20(12) ?
C11 Ni2 C12 . . 40.06(11) ?
C10 Ni2 C12 . . 69.75(11) ?
C11 Ni2 P2 . . 131.58(9) ?
C10 Ni2 P2 . . 171.28(9) ?
C12 Ni2 P2 . . 101.54(9) ?
C11 Ni2 S2 . . 114.93(9) ?
C10 Ni2 S2 . . 87.90(8) ?
C12 Ni2 S2 . . 154.84(8) ?
P2 Ni2 S2 . . 100.68(3) ?
C11 Ni2 Ni1 . . 93.50(8) ?
C10 Ni2 Ni1 . . 79.67(8) ?
C12 Ni2 Ni1 . . 70.03(8) ?
P2 Ni2 Ni1 . . 97.37(3) ?
S2 Ni2 Ni1 . . 118.41(3) ?
C8 Ni1 C7 . . 41.31(11) ?
C8 Ni1 C9 . . 39.93(11) ?
C7 Ni1 C9 . . 69.25(11) ?
C8 Ni1 P1 . . 126.36(9) ?
C7 Ni1 P1 . . 167.66(8) ?
C9 Ni1 P1 . . 100.84(8) ?
C8 Ni1 S1 . . 112.73(8) ?
C7 Ni1 S1 . . 88.19(8) ?
C9 Ni1 S1 . . 152.67(8) ?
P1 Ni1 S1 . . 99.08(3) ?
C8 Ni1 Ni2 . . 90.60(8) ?
C7 Ni1 Ni2 . . 76.84(8) ?
C9 Ni1 Ni2 . . 67.48(7) ?
P1 Ni1 Ni2 . . 106.73(3) ?
S1 Ni1 Ni2 . . 123.59(3) ?
C1 S1 Ni1 . . 99.61(9) ?
C14 S2 Ni2 . . 99.19(10) ?
C45 P1 C46 . . 103.13(18) ?
C45 P1 C47 . . 102.70(18) ?
C46 P1 C47 . . 102.57(18) ?
C45 P1 Ni1 . . 119.84(13) ?
C46 P1 Ni1 . . 120.09(11) ?
C47 P1 Ni1 . . 105.93(12) ?
C49 P2 C50 . . 103.1(3) ?
C49 P2 C48 . . 104.0(2) ?
C50 P2 C48 . . 102.2(2) ?
C49 P2 Ni2 . . 109.47(15) ?
C50 P2 Ni2 . . 118.62(15) ?
C48 P2 Ni2 . . 117.62(13) ?
C2 C1 C6 . . 118.2(2) ?
C2 C1 S1 . . 118.8(2) ?
C6 C1 S1 . . 122.9(2) ?
C1 C2 C3 . . 121.7(3) ?
C1 C2 C7 . . 117.6(2) ?
C3 C2 C7 . . 120.8(2) ?
C4 C3 C2 . . 121.1(2) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C5 . . 116.6(3) ?
C3 C4 C39 . . 123.8(2) ?
C5 C4 C39 . . 119.6(3) ?
C6 C5 C4 . . 123.4(3) ?
C6 C5 H5 . . 118.3 ?
C4 C5 H5 . . 118.3 ?
C5 C6 C1 . . 119.0(2) ?
C5 C6 C30 . . 118.2(3) ?
C1 C6 C30 . . 122.8(2) ?
C8 C7 C12 . . 117.8(2) ?
C8 C7 C2 . . 121.9(2) ?
C12 C7 C2 . . 118.3(2) ?
C8 C7 Ni1 . . 64.98(15) ?
C12 C7 Ni1 . . 103.48(18) ?
C2 C7 Ni1 . . 113.90(17) ?
C7 C8 C9 . . 115.9(3) ?
C7 C8 Ni1 . . 73.71(16) ?
C9 C8 Ni1 . . 78.45(16) ?
C7 C8 H8 . . 123.3 ?
C9 C8 H8 . . 120.6 ?
Ni1 C8 H8 . . 112.2 ?
C8 C9 C10 . . 118.4(2) ?
C8 C9 Ni1 . . 61.61(15) ?
C10 C9 Ni1 . . 111.74(18) ?
C8 C9 H9 . . 121.0 ?
C10 C9 H9 . . 116.3 ?
Ni1 C9 H9 . . 114.9 ?
C11 C10 C13 . . 120.9(2) ?
C11 C10 C9 . . 118.1(2) ?
C13 C10 C9 . . 119.5(2) ?
C11 C10 Ni2 . . 67.22(16) ?
C13 C10 Ni2 . . 113.70(19) ?
C9 C10 Ni2 . . 99.72(17) ?
C10 C11 C12 . . 115.4(2) ?
C10 C11 Ni2 . . 71.57(16) ?
C12 C11 Ni2 . . 76.84(16) ?
C10 C11 H11 . . 122.0 ?
C12 C11 H11 . . 122.4 ?
Ni2 C11 H11 . . 115.6 ?
C11 C12 C7 . . 119.0(3) ?
C11 C12 Ni2 . . 63.09(15) ?
C7 C12 Ni2 . . 108.51(18) ?
C11 C12 H12 . . 117.4 ?
C7 C12 H12 . . 119.4 ?
Ni2 C12 H12 . . 115.2 ?
C18 C13 C14 . . 121.5(3) ?
C18 C13 C10 . . 120.6(3) ?
C14 C13 C10 . . 117.9(2) ?
C13 C14 C15 . . 118.2(3) ?
C13 C14 S2 . . 117.9(2) ?
C15 C14 S2 . . 123.9(2) ?
C16 C15 C14 . . 119.1(3) ?
C16 C15 C19 . . 118.7(3) ?
C14 C15 C19 . . 122.2(3) ?
C15 C16 C17 . . 123.4(3) ?
C15 C16 H16 . . 118.3 ?
C17 C16 H16 . . 118.3 ?
C18 C17 C16 . . 116.4(3) ?
C18 C17 C28 . . 122.5(3) ?
C16 C17 C28 . . 121.1(3) ?
C17 C18 C13 . . 121.3(3) ?
C17 C18 H18 . . 119.3 ?
C13 C18 H18 . . 119.3 ?
C24 C19 C20 . . 119.8(3) ?
C24 C19 C15 . . 119.1(3) ?
C20 C19 C15 . . 121.0(3) ?
C21 C20 C19 . . 119.4(3) ?
C21 C20 C25 . . 119.9(3) ?
C19 C20 C25 . . 120.7(3) ?
C22 C21 C20 . . 121.6(3) ?
C22 C21 H21 . . 119.2 ?
C20 C21 H21 . . 119.2 ?
C21 C22 C23 . . 118.4(3) ?
C21 C22 C26 . . 120.8(3) ?
C23 C22 C26 . . 120.9(3) ?
C22 C23 C24 . . 121.5(3) ?
C22 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
C23 C24 C19 . . 119.4(3) ?
C23 C24 C27 . . 120.1(3) ?
C19 C24 C27 . . 120.4(3) ?
C20 C25 H25A . . 109.5 ?
C20 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C20 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C22 C26 H26A . . 109.5 ?
C22 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C22 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C43 . . 107.8(3) ?
C29 C28 C17 . . 111.8(3) ?
C43 C28 C17 . . 110.7(3) ?
C29 C28 C44 . . 109.9(4) ?
C43 C28 C44 . . 108.5(3) ?
C17 C28 C44 . . 108.1(3) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 C30 C35 . . 119.9(3) ?
C31 C30 C6 . . 120.5(3) ?
C35 C30 C6 . . 119.4(2) ?
C32 C31 C30 . . 119.3(3) ?
C32 C31 C36 . . 120.0(3) ?
C30 C31 C36 . . 120.7(3) ?
C33 C32 C31 . . 121.4(3) ?
C33 C32 H32 . . 119.3 ?
C31 C32 H32 . . 119.3 ?
C34 C33 C32 . . 118.7(3) ?
C34 C33 C37 . . 119.9(3) ?
C32 C33 C37 . . 121.4(3) ?
C33 C34 C35 . . 121.2(3) ?
C33 C34 H34 . . 119.4 ?
C35 C34 H34 . . 119.4 ?
C34 C35 C30 . . 119.4(3) ?
C34 C35 C38 . . 119.7(3) ?
C30 C35 C38 . . 120.8(3) ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C33 C37 H37A . . 109.5 ?
C33 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C33 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C4 C39 C41 . . 112.0(2) ?
C4 C39 C42 . . 111.0(2) ?
C41 C39 C42 . . 108.4(3) ?
C4 C39 C40 . . 108.5(2) ?
C41 C39 C40 . . 108.3(3) ?
C42 C39 C40 . . 108.6(3) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C28 C43 H43A . . 109.5 ?
C28 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C28 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C28 C44 H44A . . 109.5 ?
C28 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C28 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
P1 C45 H45A . . 109.5 ?
P1 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
P1 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
P1 C46 H46A . . 109.5 ?
P1 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
P1 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
P1 C47 H47A . . 109.5 ?
P1 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
P1 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
P2 C48 H48A . . 109.5 ?
P2 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
P2 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
P2 C49 H49A . . 109.5 ?
P2 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
P2 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
P2 C50 H50A . . 109.5 ?
P2 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
P2 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C101 C100 C102 . . 103.8(5) ?
C101 C100 H10A . . 111.0 ?
C102 C100 H10A . . 111.0 ?
C101 C100 H10B . . 111.0 ?
C102 C100 H10B . . 111.0 ?
H10A C100 H10B . . 109.0 ?
C100 C101 H10C . . 109.5 ?
C100 C101 H10D . . 109.5 ?
H10C C101 H10D . . 109.5 ?
C100 C101 H10E . . 109.5 ?
H10C C101 H10E . . 109.5 ?
H10D C101 H10E . . 109.5 ?
C103 C102 C100 . . 112.1(5) ?
C103 C102 H10F . . 109.2 ?
C100 C102 H10F . . 109.2 ?
C103 C102 H10G . . 109.2 ?
C100 C102 H10G . . 109.2 ?
H10F C102 H10G . . 107.9 ?
C104 C103 C102 . . 113.2(5) ?
C104 C103 H10H . . 108.9 ?
C102 C103 H10H . . 108.9 ?
C104 C103 H10I . . 108.9 ?
C102 C103 H10I . . 108.9 ?
H10H C103 H10I . . 107.8 ?
C103 C104 H10J . . 109.5 ?
C103 C104 H10K . . 109.5 ?
H10J C104 H10K . . 109.5 ?
C103 C104 H10L . . 109.5 ?
H10J C104 H10L . . 109.5 ?
H10K C104 H10L . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 Ni2 Ni1 C8 . . . . 12.08(12) ?
C10 Ni2 Ni1 C8 . . . . -26.91(12) ?
C12 Ni2 Ni1 C8 . . . . 45.14(12) ?
P2 Ni2 Ni1 C8 . . . . 144.79(9) ?
S2 Ni2 Ni1 C8 . . . . -108.80(9) ?
C11 Ni2 Ni1 C7 . . . . -27.22(12) ?
C10 Ni2 Ni1 C7 . . . . -66.20(12) ?
C12 Ni2 Ni1 C7 . . . . 5.85(12) ?
P2 Ni2 Ni1 C7 . . . . 105.50(9) ?
S2 Ni2 Ni1 C7 . . . . -148.09(8) ?
C11 Ni2 Ni1 C9 . . . . 45.51(12) ?
C10 Ni2 Ni1 C9 . . . . 6.53(11) ?
C12 Ni2 Ni1 C9 . . . . 78.58(12) ?
P2 Ni2 Ni1 C9 . . . . 178.23(8) ?
S2 Ni2 Ni1 C9 . . . . -75.36(8) ?
C11 Ni2 Ni1 P1 . . . . 140.56(9) ?
C10 Ni2 Ni1 P1 . . . . 101.58(9) ?
C12 Ni2 Ni1 P1 . . . . 173.63(9) ?
P2 Ni2 Ni1 P1 . . . . -86.72(4) ?
S2 Ni2 Ni1 P1 . . . . 19.68(4) ?
C11 Ni2 Ni1 S1 . . . . -106.02(9) ?
C10 Ni2 Ni1 S1 . . . . -145.00(9) ?
C12 Ni2 Ni1 S1 . . . . -72.95(9) ?
P2 Ni2 Ni1 S1 . . . . 26.70(4) ?
S2 Ni2 Ni1 S1 . . . . 133.11(3) ?
C8 Ni1 S1 C1 . . . . -23.23(13) ?
C7 Ni1 S1 C1 . . . . 10.87(12) ?
C9 Ni1 S1 C1 . . . . -22.7(2) ?
P1 Ni1 S1 C1 . . . . -159.12(10) ?
Ni2 Ni1 S1 C1 . . . . 83.75(10) ?
C11 Ni2 S2 C14 . . . . -18.37(13) ?
C10 Ni2 S2 C14 . . . . 13.71(12) ?
C12 Ni2 S2 C14 . . . . -13.0(2) ?
P2 Ni2 S2 C14 . . . . -164.72(10) ?
Ni1 Ni2 S2 C14 . . . . 90.78(10) ?
C8 Ni1 P1 C45 . . . . -169.81(18) ?
C7 Ni1 P1 C45 . . . . -168.2(4) ?
C9 Ni1 P1 C45 . . . . 156.13(17) ?
S1 Ni1 P1 C45 . . . . -42.68(15) ?
Ni2 Ni1 P1 C45 . . . . 86.60(15) ?
C8 Ni1 P1 C46 . . . . 60.76(19) ?
C7 Ni1 P1 C46 . . . . 62.4(4) ?
C9 Ni1 P1 C46 . . . . 26.71(18) ?
S1 Ni1 P1 C46 . . . . -172.11(16) ?
Ni2 Ni1 P1 C46 . . . . -42.83(16) ?
C8 Ni1 P1 C47 . . . . -54.52(17) ?
C7 Ni1 P1 C47 . . . . -52.9(4) ?
C9 Ni1 P1 C47 . . . . -88.57(15) ?
S1 Ni1 P1 C47 . . . . 72.62(13) ?
Ni2 Ni1 P1 C47 . . . . -158.10(13) ?
C11 Ni2 P2 C49 . . . . -77.4(2) ?
C10 Ni2 P2 C49 . . . . -109.2(6) ?
C12 Ni2 P2 C49 . . . . -107.7(2) ?
S2 Ni2 P2 C49 . . . . 60.40(19) ?
Ni1 Ni2 P2 C49 . . . . -178.77(19) ?
C11 Ni2 P2 C50 . . . . 164.8(2) ?
C10 Ni2 P2 C50 . . . . 133.0(6) ?
C12 Ni2 P2 C50 . . . . 134.4(2) ?
S2 Ni2 P2 C50 . . . . -57.4(2) ?
Ni1 Ni2 P2 C50 . . . . 63.4(2) ?
C11 Ni2 P2 C48 . . . . 40.9(2) ?
C10 Ni2 P2 C48 . . . . 9.1(6) ?
C12 Ni2 P2 C48 . . . . 10.54(18) ?
S2 Ni2 P2 C48 . . . . 178.68(16) ?
Ni1 Ni2 P2 C48 . . . . -60.49(16) ?
Ni1 S1 C1 C2 . . . . -9.1(2) ?
Ni1 S1 C1 C6 . . . . 171.8(2) ?
C6 C1 C2 C3 . . . . 1.6(4) ?
S1 C1 C2 C3 . . . . -177.5(2) ?
C6 C1 C2 C7 . . . . 179.4(3) ?
S1 C1 C2 C7 . . . . 0.2(4) ?
C1 C2 C3 C4 . . . . -0.6(4) ?
C7 C2 C3 C4 . . . . -178.3(3) ?
C2 C3 C4 C5 . . . . -0.7(4) ?
C2 C3 C4 C39 . . . . 177.7(3) ?
C3 C4 C5 C6 . . . . 0.9(4) ?
C39 C4 C5 C6 . . . . -177.5(3) ?
C4 C5 C6 C1 . . . . 0.1(4) ?
C4 C5 C6 C30 . . . . 177.3(3) ?
C2 C1 C6 C5 . . . . -1.3(4) ?
S1 C1 C6 C5 . . . . 177.8(2) ?
C2 C1 C6 C30 . . . . -178.5(3) ?
S1 C1 C6 C30 . . . . 0.6(4) ?
C1 C2 C7 C8 . . . . 84.6(3) ?
C3 C2 C7 C8 . . . . -97.6(3) ?
C1 C2 C7 C12 . . . . -111.7(3) ?
C3 C2 C7 C12 . . . . 66.1(4) ?
C1 C2 C7 Ni1 . . . . 10.2(3) ?
C3 C2 C7 Ni1 . . . . -172.0(2) ?
C9 Ni1 C7 C8 . . . . 35.80(16) ?
P1 Ni1 C7 C8 . . . . -2.0(5) ?
S1 Ni1 C7 C8 . . . . -128.44(15) ?
Ni2 Ni1 C7 C8 . . . . 106.40(15) ?
C8 Ni1 C7 C12 . . . . -114.6(2) ?
C9 Ni1 C7 C12 . . . . -78.85(19) ?
P1 Ni1 C7 C12 . . . . -116.6(4) ?
S1 Ni1 C7 C12 . . . . 116.92(18) ?
Ni2 Ni1 C7 C12 . . . . -8.24(16) ?
C8 Ni1 C7 C2 . . . . 115.6(3) ?
C9 Ni1 C7 C2 . . . . 151.4(2) ?
P1 Ni1 C7 C2 . . . . 113.6(4) ?
S1 Ni1 C7 C2 . . . . -12.86(19) ?
Ni2 Ni1 C7 C2 . . . . -138.0(2) ?
C12 C7 C8 C9 . . . . 24.5(3) ?
C2 C7 C8 C9 . . . . -171.7(2) ?
Ni1 C7 C8 C9 . . . . -68.1(2) ?
C12 C7 C8 Ni1 . . . . 92.6(2) ?
C2 C7 C8 Ni1 . . . . -103.6(2) ?
C9 Ni1 C8 C7 . . . . -121.6(2) ?
P1 Ni1 C8 C7 . . . . 179.48(12) ?
S1 Ni1 C8 C7 . . . . 58.08(16) ?
Ni2 Ni1 C8 C7 . . . . -69.10(15) ?
C7 Ni1 C8 C9 . . . . 121.6(2) ?
P1 Ni1 C8 C9 . . . . -58.96(18) ?
S1 Ni1 C8 C9 . . . . 179.64(13) ?
Ni2 Ni1 C8 C9 . . . . 52.46(15) ?
C7 C8 C9 C10 . . . . -35.4(3) ?
Ni1 C8 C9 C10 . . . . -100.8(2) ?
C7 C8 C9 Ni1 . . . . 65.3(2) ?
C7 Ni1 C9 C8 . . . . -36.97(17) ?
P1 Ni1 C9 C8 . . . . 135.37(15) ?
S1 Ni1 C9 C8 . . . . -0.7(3) ?
Ni2 Ni1 C9 C8 . . . . -120.86(17) ?
C8 Ni1 C9 C10 . . . . 111.5(3) ?
C7 Ni1 C9 C10 . . . . 74.5(2) ?
P1 Ni1 C9 C10 . . . . -113.18(18) ?
S1 Ni1 C9 C10 . . . . 110.7(2) ?
Ni2 Ni1 C9 C10 . . . . -9.41(16) ?
C8 C9 C10 C11 . . . . 10.9(4) ?
Ni1 C9 C10 C11 . . . . -57.6(3) ?
C8 C9 C10 C13 . . . . -155.4(3) ?
Ni1 C9 C10 C13 . . . . 136.1(2) ?
C8 C9 C10 Ni2 . . . . 80.1(2) ?
Ni1 C9 C10 Ni2 . . . . 11.6(2) ?
C12 Ni2 C10 C11 . . . . 35.22(16) ?
P2 Ni2 C10 C11 . . . . 36.7(6) ?
S2 Ni2 C10 C11 . . . . -133.02(15) ?
Ni1 Ni2 C10 C11 . . . . 107.60(15) ?
C11 Ni2 C10 C13 . . . . 115.1(3) ?
C12 Ni2 C10 C13 . . . . 150.4(2) ?
P2 Ni2 C10 C13 . . . . 151.9(4) ?
S2 Ni2 C10 C13 . . . . -17.89(19) ?
Ni1 Ni2 C10 C13 . . . . -137.3(2) ?
C11 Ni2 C10 C9 . . . . -116.5(2) ?
C12 Ni2 C10 C9 . . . . -81.24(18) ?
P2 Ni2 C10 C9 . . . . -79.7(6) ?
S2 Ni2 C10 C9 . . . . 110.52(17) ?
Ni1 Ni2 C10 C9 . . . . -8.87(15) ?
C13 C10 C11 C12 . . . . -169.8(3) ?
C9 C10 C11 C12 . . . . 24.1(4) ?
Ni2 C10 C11 C12 . . . . -64.9(2) ?
C13 C10 C11 Ni2 . . . . -104.9(2) ?
C9 C10 C11 Ni2 . . . . 89.1(2) ?
C12 Ni2 C11 C10 . . . . -122.8(2) ?
P2 Ni2 C11 C10 . . . . -173.04(13) ?
S2 Ni2 C11 C10 . . . . 53.67(17) ?
Ni1 Ni2 C11 C10 . . . . -69.97(15) ?
C10 Ni2 C11 C12 . . . . 122.8(2) ?
P2 Ni2 C11 C12 . . . . -50.2(2) ?
S2 Ni2 C11 C12 . . . . 176.47(14) ?
Ni1 Ni2 C11 C12 . . . . 52.82(16) ?
C10 C11 C12 C7 . . . . -35.2(4) ?
Ni2 C11 C12 C7 . . . . -97.2(2) ?
C10 C11 C12 Ni2 . . . . 62.0(2) ?
C8 C7 C12 C11 . . . . 10.8(4) ?
C2 C7 C12 C11 . . . . -153.5(3) ?
Ni1 C7 C12 C11 . . . . 79.4(3) ?
C8 C7 C12 Ni2 . . . . -58.1(3) ?
C2 C7 C12 Ni2 . . . . 137.6(2) ?
Ni1 C7 C12 Ni2 . . . . 10.5(2) ?
C10 Ni2 C12 C11 . . . . -36.18(17) ?
P2 Ni2 C12 C11 . . . . 144.06(16) ?
S2 Ni2 C12 C11 . . . . -7.6(3) ?
Ni1 Ni2 C12 C11 . . . . -122.21(17) ?
C11 Ni2 C12 C7 . . . . 113.8(3) ?
C10 Ni2 C12 C7 . . . . 77.7(2) ?
P2 Ni2 C12 C7 . . . . -102.10(19) ?
S2 Ni2 C12 C7 . . . . 106.3(2) ?
Ni1 Ni2 C12 C7 . . . . -8.36(16) ?
C11 C10 C13 C18 . . . . -85.3(4) ?
C9 C10 C13 C18 . . . . 80.5(3) ?
Ni2 C10 C13 C18 . . . . -162.0(2) ?
C11 C10 C13 C14 . . . . 93.1(3) ?
C9 C10 C13 C14 . . . . -101.0(3) ?
Ni2 C10 C13 C14 . . . . 16.4(3) ?
C18 C13 C14 C15 . . . . -3.6(4) ?
C10 C13 C14 C15 . . . . 178.0(3) ?
C18 C13 C14 S2 . . . . 175.1(2) ?
C10 C13 C14 S2 . . . . -3.3(4) ?
Ni2 S2 C14 C13 . . . . -9.5(2) ?
Ni2 S2 C14 C15 . . . . 169.2(2) ?
C13 C14 C15 C16 . . . . 4.0(4) ?
S2 C14 C15 C16 . . . . -174.7(2) ?
C13 C14 C15 C19 . . . . -174.1(3) ?
S2 C14 C15 C19 . . . . 7.2(4) ?
C14 C15 C16 C17 . . . . -1.0(4) ?
C19 C15 C16 C17 . . . . 177.1(3) ?
C15 C16 C17 C18 . . . . -2.4(4) ?
C15 C16 C17 C28 . . . . 179.4(3) ?
C16 C17 C18 C13 . . . . 2.8(4) ?
C28 C17 C18 C13 . . . . -179.0(3) ?
C14 C13 C18 C17 . . . . 0.1(5) ?
C10 C13 C18 C17 . . . . 178.5(3) ?
C16 C15 C19 C24 . . . . -88.9(3) ?
C14 C15 C19 C24 . . . . 89.2(4) ?
C16 C15 C19 C20 . . . . 88.4(4) ?
C14 C15 C19 C20 . . . . -93.5(3) ?
C24 C19 C20 C21 . . . . 0.6(4) ?
C15 C19 C20 C21 . . . . -176.6(3) ?
C24 C19 C20 C25 . . . . -178.7(3) ?
C15 C19 C20 C25 . . . . 4.1(4) ?
C19 C20 C21 C22 . . . . 0.2(5) ?
C25 C20 C21 C22 . . . . 179.5(3) ?
C20 C21 C22 C23 . . . . -0.7(5) ?
C20 C21 C22 C26 . . . . 179.3(3) ?
C21 C22 C23 C24 . . . . 0.6(5) ?
C26 C22 C23 C24 . . . . -179.5(3) ?
C22 C23 C24 C19 . . . . 0.2(5) ?
C22 C23 C24 C27 . . . . -179.9(3) ?
C20 C19 C24 C23 . . . . -0.7(5) ?
C15 C19 C24 C23 . . . . 176.5(3) ?
C20 C19 C24 C27 . . . . 179.3(3) ?
C15 C19 C24 C27 . . . . -3.4(5) ?
C18 C17 C28 C29 . . . . 8.4(5) ?
C16 C17 C28 C29 . . . . -173.4(4) ?
C18 C17 C28 C43 . . . . 128.7(3) ?
C16 C17 C28 C43 . . . . -53.2(4) ?
C18 C17 C28 C44 . . . . -112.7(4) ?
C16 C17 C28 C44 . . . . 65.5(4) ?
C5 C6 C30 C31 . . . . 100.2(3) ?
C1 C6 C30 C31 . . . . -82.6(4) ?
C5 C6 C30 C35 . . . . -76.7(4) ?
C1 C6 C30 C35 . . . . 100.5(3) ?
C35 C30 C31 C32 . . . . -0.1(4) ?
C6 C30 C31 C32 . . . . -177.0(3) ?
C35 C30 C31 C36 . . . . -179.1(3) ?
C6 C30 C31 C36 . . . . 4.1(4) ?
C30 C31 C32 C33 . . . . -0.1(4) ?
C36 C31 C32 C33 . . . . 178.9(3) ?
C31 C32 C33 C34 . . . . 0.3(4) ?
C31 C32 C33 C37 . . . . -177.9(3) ?
C32 C33 C34 C35 . . . . -0.4(4) ?
C37 C33 C34 C35 . . . . 177.9(3) ?
C33 C34 C35 C30 . . . . 0.2(5) ?
C33 C34 C35 C38 . . . . -178.2(3) ?
C31 C30 C35 C34 . . . . 0.1(4) ?
C6 C30 C35 C34 . . . . 177.0(3) ?
C31 C30 C35 C38 . . . . 178.5(3) ?
C6 C30 C35 C38 . . . . -4.6(4) ?
C3 C4 C39 C41 . . . . 5.9(4) ?
C5 C4 C39 C41 . . . . -175.8(3) ?
C3 C4 C39 C42 . . . . 127.2(3) ?
C5 C4 C39 C42 . . . . -54.5(4) ?
C3 C4 C39 C40 . . . . -113.6(3) ?
C5 C4 C39 C40 . . . . 64.7(4) ?
C101 C100 C102 C103 . . . . -168.5(6) ?
C100 C102 C103 C104 . . . . -177.0(6) ?

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive, Photo-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1042648'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Mes2tBu2Ni2(PCy3)2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H114 Ni2 P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1319.19

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1421(4)
_cell_length_b                   12.9165(5)
_cell_length_c                   26.8959(10)
_cell_angle_alpha                95.2410(10)
_cell_angle_beta                 91.5290(10)
_cell_angle_gamma                111.5980(10)
_cell_volume                     3576.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    110
_cell_measurement_theta_min      4.8830
_cell_measurement_theta_max      25.6203
_cell_measurement_temperature    130.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.429
_exptl_crystal_size_min          0.178
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424

_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            51911
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_theta_min         0.76
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
DELU, SIMU, and ISOR were applied in refinement of disordered carbon atoms
C57, C63 > C81, and C400 > C405
;

_reflns_number_total             17549
_reflns_number_gt                14125
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1013
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.007
_refine_ls_number_reflns         17549
_refine_ls_number_parameters     949
_refine_ls_number_restraints     420
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0453P)²+2.4128P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.699
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.62004(2) 0.37173(2) 0.776252(8) 0.02398(6) Uani d . 1.0 A .
Ni Ni2 0.67676(2) 0.52852(2) 0.729015(8) 0.02557(6) Uani d . 1.0 A .
P P2 0.60678(4) 0.23345(4) 0.819446(16) 0.01992(9) Uani d . 1.0 . .
S S2 0.67208(5) 0.54735(4) 0.812146(16) 0.02930(11) Uani d . 1.0 . .
P P1 0.81976(5) 0.66138(4) 0.692677(17) 0.02589(10) Uani d . 1.0 . .
S S1 0.68002(4) 0.36279(4) 0.698028(15) 0.02098(9) Uani d . 1.0 . .
C C1 0.55956(17) 0.27251(16) 0.65120(6) 0.0227(3) Uani d . 1.0 A .
C C2 0.42726(18) 0.25621(18) 0.65262(6) 0.0287(4) Uani d . 1.0 . .
C C3 0.33427(18) 0.16820(19) 0.62290(7) 0.0323(4) Uani d . 1.0 A .
H H3 0.2456 0.1564 0.6259 0.039 Uiso calc R 1.0 . .
C C4 0.36685(18) 0.09677(18) 0.58883(7) 0.0304(4) Uani d . 1.0 . .
C C5 0.49901(18) 0.12169(17) 0.58379(7) 0.0277(4) Uani d . 1.0 A .
H H5 0.5242 0.0783 0.5588 0.033 Uiso calc R 1.0 . .
C C6 0.59519(17) 0.20717(16) 0.61373(6) 0.0238(4) Uani d . 1.0 . .
C C7 0.39217(18) 0.3351(2) 0.68760(7) 0.0312(4) Uani d . 1.0 A .
C C8 0.32047(18) 0.3000(2) 0.72851(7) 0.0386(5) Uani d . 1.0 . .
H H8 0.2706 0.2228 0.7296 0.046 Uiso calc R 1.0 A .
C C9 0.32191(19) 0.3786(2) 0.76806(7) 0.0389(5) Uani d . 1.0 A .
H H9 0.2726 0.3545 0.796 0.047 Uiso calc R 1.0 . .
C C10 0.3938(2) 0.4902(2) 0.76698(7) 0.0353(5) Uani d . 1.0 . .
C C11 0.4500(2) 0.5281(2) 0.72264(8) 0.0425(6) Uani d . 1.0 A .
H H11 0.4888 0.606 0.7197 0.051 Uiso calc R 1.0 . .
C C12 0.4480(2) 0.4502(2) 0.68321(7) 0.0389(5) Uani d . 1.0 . .
H H12 0.4848 0.4751 0.653 0.047 Uiso calc R 1.0 A .
C C13 0.4284(2) 0.5678(2) 0.81372(7) 0.0382(5) Uani d . 1.0 A .
C C14 0.5521(2) 0.59692(18) 0.83742(7) 0.0356(5) Uani d . 1.0 A .
C C15 0.5824(3) 0.66771(19) 0.88291(8) 0.0416(6) Uani d . 1.0 . .
C C16 0.4873(3) 0.7029(2) 0.90280(9) 0.0519(7) Uani d . 1.0 B .
H H16 0.5079 0.7491 0.9338 0.062 Uiso calc R 1.0 . .
C C17 0.3653(3) 0.6747(2) 0.88008(9) 0.0517(7) Uani d . 1.0 . .
C C18 0.3375(3) 0.6071(2) 0.83472(9) 0.0465(6) Uani d . 1.0 A .
H H18 0.255 0.5871 0.8176 0.056 Uiso calc R 1.0 . .
C C19 0.7110(3) 0.71018(17) 0.91178(7) 0.0398(5) Uani d . 1.0 B .
C C20 0.7429(2) 0.64395(17) 0.94417(7) 0.0363(5) Uani d . 1.0 . .
C C21 0.8575(2) 0.68970(18) 0.97405(8) 0.0399(5) Uani d . 1.0 B .
H H21 0.879 0.6443 0.9958 0.048 Uiso calc R 1.0 . .
C C22 0.9420(3) 0.80020(19) 0.97301(9) 0.0481(6) Uani d . 1.0 . .
C C23 0.9099(3) 0.86411(19) 0.94078(10) 0.0551(8) Uani d . 1.0 B .
H H23 0.9676 0.9389 0.939 0.066 Uiso calc R 1.0 . .
C C24 0.7950(3) 0.82210(19) 0.91067(9) 0.0534(8) Uani d . 1.0 . .
C C25 0.6507(3) 0.52597(17) 0.94792(8) 0.0408(5) Uani d . 1.0 B .
H H25A 0.6892 0.4907 0.9711 0.061 Uiso calc R 1.0 . .
H H25B 0.6336 0.483 0.9148 0.061 Uiso calc R 1.0 . .
H H25C 0.5694 0.5274 0.9603 0.061 Uiso calc R 1.0 . .
C C26 1.0611(3) 0.8516(2) 1.00818(11) 0.0623(8) Uani d . 1.0 B .
H H26A 1.114 0.9254 0.9987 0.093 Uiso calc R 1.0 . .
H H26B 1.1112 0.8031 1.0063 0.093 Uiso calc R 1.0 . .
H H26C 1.0355 0.8599 1.0424 0.093 Uiso calc R 1.0 . .
C C27 0.7585(4) 0.8984(2) 0.87927(12) 0.0735(10) Uani d . 1.0 B .
H H27A 0.7314 0.8614 0.8452 0.11 Uiso calc R 1.0 . .
H H27B 0.8332 0.9683 0.8784 0.11 Uiso calc R 1.0 . .
H H27C 0.6871 0.9151 0.8939 0.11 Uiso calc R 1.0 . .
C C30 0.73355(17) 0.23111(15) 0.60215(6) 0.0224(3) Uani d . 1.0 A .
C C31 0.78436(18) 0.29818(16) 0.56398(7) 0.0273(4) Uani d . 1.0 . .
C C32 0.91181(19) 0.31992(17) 0.55230(7) 0.0309(4) Uani d . 1.0 A .
H H32 0.9461 0.366 0.5265 0.037 Uiso calc R 1.0 . .
C C33 0.98998(19) 0.27638(18) 0.57714(8) 0.0322(4) Uani d . 1.0 . .
C C34 0.93668(19) 0.20744(18) 0.61373(7) 0.0312(4) Uani d . 1.0 A .
H H34 0.9883 0.1755 0.6306 0.037 Uiso calc R 1.0 . .
C C35 0.81001(18) 0.18354(16) 0.62653(6) 0.0254(4) Uani d . 1.0 . .
C C36 0.7027(2) 0.3439(2) 0.53390(8) 0.0425(5) Uani d . 1.0 A .
H H36A 0.759 0.4053 0.5164 0.064 Uiso calc R 1.0 . .
H H36B 0.6509 0.3719 0.5564 0.064 Uiso calc R 1.0 . .
H H36C 0.6451 0.2843 0.5094 0.064 Uiso calc R 1.0 . .
C C37 1.1291(2) 0.3038(2) 0.56480(11) 0.0525(6) Uani d . 1.0 A .
H H37A 1.1366 0.2395 0.5447 0.079 Uiso calc R 1.0 . .
H H37B 1.1839 0.3208 0.5959 0.079 Uiso calc R 1.0 . .
H H37C 1.1569 0.369 0.5458 0.079 Uiso calc R 1.0 . .
C C38 0.7562(2) 0.1080(2) 0.66616(8) 0.0383(5) Uani d . 1.0 A .
H H38A 0.824 0.0863 0.6806 0.057 Uiso calc R 1.0 . .
H H38B 0.6844 0.0408 0.6514 0.057 Uiso calc R 1.0 . .
H H38C 0.7249 0.1474 0.6925 0.057 Uiso calc R 1.0 . .
C C39 0.2665(2) -0.0032(2) 0.55646(8) 0.0364(5) Uani d . 1.0 A .
C C40 0.1283(2) -0.0269(2) 0.57266(10) 0.0523(6) Uani d U 1.0 . .
H H40A 0.0682 -0.0947 0.5529 0.078 Uiso calc R 1.0 A .
H H40B 0.1035 0.0367 0.5671 0.078 Uiso calc R 1.0 . .
H H40C 0.1252 -0.0379 0.6083 0.078 Uiso calc R 1.0 . .
C C41 0.2708(2) 0.0215(2) 0.50157(8) 0.0436(5) Uani d U 1.0 . .
H H41A 0.3586 0.038 0.4908 0.065 Uiso calc R 1.0 A .
H H41B 0.2462 0.0861 0.4984 0.065 Uiso calc R 1.0 . .
H H41C 0.2103 -0.044 0.4806 0.065 Uiso calc R 1.0 . .
C C42 0.2965(2) -0.1084(2) 0.56117(10) 0.0478(6) Uani d U 1.0 . .
H H42A 0.381 -0.0981 0.5482 0.072 Uiso calc R 1.0 A .
H H42B 0.2297 -0.1728 0.5419 0.072 Uiso calc R 1.0 . .
H H42C 0.2978 -0.1217 0.5964 0.072 Uiso calc R 1.0 . .
C C45 0.76430(19) 0.70227(18) 0.63441(7) 0.0293(4) Uani d . 1.0 A .
H H45 0.8382 0.7659 0.6234 0.035 Uiso calc R 1.0 . .
C C46 0.7221(2) 0.6067(2) 0.59200(7) 0.0388(5) Uani d . 1.0 . .
H H46A 0.6518 0.5412 0.6027 0.047 Uiso calc R 1.0 A .
H H46B 0.7959 0.584 0.5842 0.047 Uiso calc R 1.0 . .
C C47 0.6747(3) 0.6428(3) 0.54516(8) 0.0609(8) Uani d . 1.0 A .
H H47A 0.7483 0.7019 0.5322 0.073 Uiso calc R 1.0 . .
H H47B 0.6425 0.578 0.519 0.073 Uiso calc R 1.0 . .
C C48 0.5676(3) 0.6869(3) 0.55524(10) 0.0730(10) Uani d . 1.0 . .
H H48A 0.5452 0.7147 0.5246 0.088 Uiso calc R 1.0 A .
H H48B 0.4895 0.6249 0.5637 0.088 Uiso calc R 1.0 . .
C C49 0.6077(3) 0.7804(3) 0.59769(9) 0.0557(7) Uani d . 1.0 A .
H H49A 0.5336 0.8031 0.6051 0.067 Uiso calc R 1.0 . .
H H49B 0.6787 0.8462 0.5876 0.067 Uiso calc R 1.0 . .
C C50 0.6525(2) 0.7429(2) 0.64457(8) 0.0343(5) Uani d . 1.0 . .
H H50A 0.579 0.6814 0.6562 0.041 Uiso calc R 1.0 A .
H H50B 0.6814 0.8061 0.6715 0.041 Uiso calc R 1.0 . .
C C51 0.9414(6) 0.8024(3) 0.72505(16) 0.0251(9) Uani d P 0.557(9) A 1
H H51 1.0282 0.8093 0.7134 0.03 Uiso calc PR 0.557(9) A 1
C C52 0.9471(13) 0.7913(13) 0.7803(5) 0.0276(19) Uani d P 0.557(9) A 1
H H52A 0.964 0.7229 0.7857 0.033 Uiso calc PR 0.557(9) A 1
H H52B 0.8627 0.7837 0.7938 0.033 Uiso calc PR 0.557(9) A 1
C C53 1.0551(9) 0.8950(8) 0.8085(4) 0.0314(15) Uani d P 0.557(9) A 1
H H53A 1.0494 0.8904 0.8449 0.038 Uiso calc PR 0.557(9) A 1
H H53B 1.1402 0.8937 0.7996 0.038 Uiso calc PR 0.557(9) A 1
C C56 0.9241(8) 0.9115(7) 0.7154(3) 0.0309(14) Uani d P 0.557(9) A 1
H H56A 0.9208 0.9169 0.679 0.037 Uiso calc PR 0.557(9) A 1
H H56B 0.8411 0.9106 0.728 0.037 Uiso calc PR 0.557(9) A 1
C C55 1.0341(8) 1.0122(10) 0.7411(5) 0.0374(18) Uani d P 0.557(9) A 1
H H55A 1.1159 1.0164 0.7263 0.045 Uiso calc PR 0.557(9) A 1
H H55B 1.019 1.0811 0.7351 0.045 Uiso calc PR 0.557(9) A 1
C C54 1.0471(6) 1.0070(5) 0.7964(2) 0.0373(12) Uani d P 0.557(9) A 1
H H54A 0.9717 1.0162 0.812 0.045 Uiso calc PR 0.557(9) A 1
H H54B 1.1259 1.0696 0.8109 0.045 Uiso calc PR 0.557(9) A 1
C C300 0.8809(7) 0.7944(4) 0.73293(17) 0.0227(12) Uani d P 0.443(9) A 2
H H300 0.8042 0.8051 0.7476 0.027 Uiso calc PR 0.443(9) A 2
C C301 0.9760(17) 0.7994(17) 0.7778(7) 0.036(3) Uani d P 0.443(9) A 2
H H30A 0.9314 0.7388 0.7986 0.043 Uiso calc PR 0.443(9) A 2
H H30B 1.051 0.7849 0.7645 0.043 Uiso calc PR 0.443(9) A 2
C C302 1.0242(12) 0.9076(11) 0.8101(5) 0.037(2) Uani d PD 0.443(9) A 2
H H30C 0.9514 0.9178 0.8274 0.045 Uiso calc PR 0.443(9) A 2
H H30D 1.0886 0.9064 0.8359 0.045 Uiso calc PR 0.443(9) A 2
C C303 0.9460(10) 0.8947(8) 0.7037(4) 0.0280(16) Uani d P 0.443(9) A 2
H H30E 0.884 0.8969 0.6771 0.034 Uiso calc PR 0.443(9) A 2
H H30F 1.0209 0.886 0.6874 0.034 Uiso calc PR 0.443(9) A 2
C C304 0.9920(9) 1.0050(12) 0.7383(6) 0.035(2) Uani d P 0.443(9) A 2
H H30G 1.0367 1.0681 0.7188 0.041 Uiso calc PR 0.443(9) A 2
H H30H 0.9164 1.017 0.7524 0.041 Uiso calc PR 0.443(9) A 2
C C305 1.0841(7) 1.0024(6) 0.7808(3) 0.0352(16) Uani d PD 0.443(9) A 2
H H30I 1.1629 0.9967 0.7667 0.042 Uiso calc PR 0.443(9) A 2
H H30J 1.1105 1.0733 0.8032 0.042 Uiso calc PR 0.443(9) A 2
C C57 0.9463(15) 0.6062(14) 0.6665(5) 0.0228(17) Uani d PU 0.61(2) A 1
H H57 0.8952 0.5353 0.6449 0.027 Uiso calc PR 0.61(2) A 1
C C58 1.0479(8) 0.6767(7) 0.6325(4) 0.0329(14) Uani d P 0.61(2) A 1
H H58A 1.004 0.6992 0.6054 0.04 Uiso calc PR 0.61(2) A 1
H H58B 1.108 0.7455 0.6524 0.04 Uiso calc PR 0.61(2) A 1
C C59 1.1234(7) 0.6091(6) 0.6101(4) 0.0357(14) Uani d P 0.61(2) A 1
H H59A 1.1909 0.6563 0.5898 0.043 Uiso calc PR 0.61(2) A 1
H H59B 1.0643 0.5443 0.5876 0.043 Uiso calc PR 0.61(2) A 1
C C60 1.1872(8) 0.5669(7) 0.6508(4) 0.0387(15) Uani d P 0.61(2) A 1
H H60A 1.2293 0.5182 0.6348 0.046 Uiso calc PR 0.61(2) A 1
H H60B 1.2551 0.6317 0.6703 0.046 Uiso calc PR 0.61(2) A 1
C C61 1.0897(9) 0.5015(8) 0.6862(4) 0.0327(16) Uani d P 0.61(2) A 1
H H61A 1.1358 0.4822 0.7137 0.039 Uiso calc PR 0.61(2) A 1
H H61B 1.029 0.4308 0.6679 0.039 Uiso calc PR 0.61(2) A 1
C C62 1.0135(9) 0.5703(8) 0.7082(3) 0.0296(14) Uani d P 0.61(2) A 1
H H62A 0.948 0.5249 0.7297 0.036 Uiso calc PR 0.61(2) A 1
H H62B 1.073 0.6375 0.7292 0.036 Uiso calc PR 0.61(2) A 1
C C205 0.937(2) 0.604(2) 0.6789(7) 0.026(3) Uani d PU 0.39(2) A 2
H H205 0.8912 0.5371 0.654 0.031 Uiso calc PR 0.39(2) A 2
C C202 1.1734(12) 0.5523(11) 0.6723(10) 0.050(4) Uani d P 0.39(2) A 2
H H20A 1.2371 0.6113 0.6961 0.06 Uiso calc PR 0.39(2) A 2
H H20B 1.2165 0.503 0.6577 0.06 Uiso calc PR 0.39(2) A 2
C C204 1.0521(11) 0.6766(9) 0.6516(7) 0.031(2) Uani d P 0.39(2) A 2
H H20C 1.1084 0.7411 0.6749 0.037 Uiso calc PR 0.39(2) A 2
H H20D 1.0201 0.7061 0.6235 0.037 Uiso calc PR 0.39(2) A 2
C C200 0.9870(13) 0.5551(11) 0.7216(6) 0.027(2) Uani d P 0.39(2) A 2
H H20E 1.0449 0.617 0.7457 0.033 Uiso calc PR 0.39(2) A 2
H H20F 0.9131 0.5088 0.7395 0.033 Uiso calc PR 0.39(2) A 2
C C203 1.1320(10) 0.6064(10) 0.6310(8) 0.041(3) Uani d P 0.39(2) A 2
H H20G 1.0788 0.5477 0.6046 0.049 Uiso calc PR 0.39(2) A 2
H H20H 1.2095 0.6559 0.6159 0.049 Uiso calc PR 0.39(2) A 2
C C201 1.0604(16) 0.4839(13) 0.7006(7) 0.038(3) Uani d P 0.39(2) A 2
H H20I 1.0927 0.4537 0.7283 0.046 Uiso calc PR 0.39(2) A 2
H H20J 1.0011 0.4199 0.6778 0.046 Uiso calc PR 0.39(2) A 2
C C63 0.5062(17) 0.2275(17) 0.8763(5) 0.020(2) Uani d PU 0.495(5) B 1
H H63 0.5656 0.2864 0.9019 0.024 Uiso calc PR 0.495(5) B 1
C C67 0.3235(5) 0.2669(5) 0.91517(17) 0.0368(11) Uani d PU 0.495(5) B 1
H H67A 0.3791 0.3292 0.9397 0.044 Uiso calc PR 0.495(5) B 1
H H67B 0.2445 0.2813 0.9067 0.044 Uiso calc PR 0.495(5) B 1
C C66 0.3960(4) 0.2637(4) 0.86774(14) 0.0307(10) Uani d PU 0.495(5) B 1
H H66A 0.3351 0.2115 0.841 0.037 Uiso calc PR 0.495(5) B 1
H H66B 0.4287 0.3392 0.8562 0.037 Uiso calc PR 0.495(5) B 1
C C64 0.4716(5) 0.1198(4) 0.90062(17) 0.0322(11) Uani d PU 0.495(5) B 1
H H64A 0.5509 0.1054 0.9085 0.039 Uiso calc PR 0.495(5) B 1
H H64B 0.4135 0.0562 0.8773 0.039 Uiso calc PR 0.495(5) B 1
C C65 0.4035(7) 0.1298(5) 0.94908(18) 0.0363(12) Uani d PU 0.495(5) B 1
H H65A 0.3772 0.0582 0.9641 0.044 Uiso calc PR 0.495(5) B 1
H H65B 0.4647 0.189 0.9735 0.044 Uiso calc PR 0.495(5) B 1
C C68 0.2861(7) 0.1578(6) 0.9387(3) 0.0369(15) Uani d PU 0.495(5) B 1
H H68A 0.2449 0.1647 0.9704 0.044 Uiso calc PR 0.495(5) B 1
H H68B 0.2225 0.0966 0.9159 0.044 Uiso calc PR 0.495(5) B 1
C C405 0.3178(6) 0.1383(6) 0.9497(3) 0.0307(13) Uani d PU 0.505(5) B 2
H H40D 0.2739 0.1568 0.9787 0.037 Uiso calc PR 0.505(5) B 2
H H40E 0.2823 0.0559 0.9415 0.037 Uiso calc PR 0.505(5) B 2
C C400 0.5158(16) 0.2209(17) 0.8749(6) 0.023(3) Uani d PU 0.505(5) B 2
H H400 0.5355 0.2999 0.8895 0.027 Uiso calc PR 0.505(5) B 2
C C404 0.3650(4) 0.1726(4) 0.86026(14) 0.0291(10) Uani d PU 0.505(5) B 2
H H40F 0.3472 0.2096 0.8319 0.035 Uiso calc PR 0.505(5) B 2
H H40G 0.3355 0.0913 0.8496 0.035 Uiso calc PR 0.505(5) B 2
C C401 0.5389(4) 0.1624(4) 0.91870(14) 0.0253(9) Uani d PU 0.505(5) B 2
H H40H 0.6322 0.1932 0.9294 0.03 Uiso calc PR 0.505(5) B 2
H H40I 0.5137 0.0815 0.9078 0.03 Uiso calc PR 0.505(5) B 2
C C403 0.2901(4) 0.1927(5) 0.90505(18) 0.0339(10) Uani d PU 0.505(5) B 2
H H40J 0.3158 0.2742 0.9144 0.041 Uiso calc PR 0.505(5) B 2
H H40K 0.1962 0.161 0.8955 0.041 Uiso calc PR 0.505(5) B 2
C C402 0.4609(5) 0.1776(5) 0.96328(16) 0.0329(10) Uani d PU 0.505(5) B 2
H H40L 0.4753 0.1354 0.9903 0.04 Uiso calc PR 0.505(5) B 2
H H40M 0.4933 0.2578 0.9764 0.04 Uiso calc PR 0.505(5) B 2
C C69 0.55327(19) 0.09500(17) 0.78176(7) 0.0308(4) Uani d U 1.0 B .
H H69 0.6169 0.1054 0.7553 0.037 Uiso calc R 1.0 . .
C C70 0.5574(2) -0.00519(18) 0.80609(10) 0.0437(5) Uani d U 1.0 . .
H H70A 0.4914 -0.025 0.8312 0.052 Uiso calc R 1.0 B .
H H70B 0.6434 0.0146 0.8237 0.052 Uiso calc R 1.0 . .
C C71 0.5321(3) -0.1059(3) 0.76728(15) 0.0839(12) Uani d U 1.0 B .
H H71A 0.6021 -0.0883 0.7438 0.101 Uiso calc R 1.0 . .
H H71B 0.5325 -0.1706 0.7843 0.101 Uiso calc R 1.0 . .
C C72 0.4035(3) -0.1366(3) 0.73830(12) 0.0718(10) Uani d U 1.0 . .
H H72A 0.3921 -0.199 0.712 0.086 Uiso calc R 1.0 B .
H H72B 0.3328 -0.1625 0.7611 0.086 Uiso calc R 1.0 . .
C C73 0.3957(3) -0.0385(3) 0.71452(10) 0.0865(12) Uani d U 1.0 B .
H H73A 0.3082 -0.0593 0.6982 0.104 Uiso calc R 1.0 . .
H H73B 0.4588 -0.0193 0.6884 0.104 Uiso calc R 1.0 . .
C C74 0.4238(3) 0.0637(2) 0.75271(10) 0.0597(8) Uani d U 1.0 . .
H H74A 0.4238 0.1279 0.7352 0.072 Uiso calc R 1.0 B .
H H74B 0.3542 0.0477 0.7764 0.072 Uiso calc R 1.0 . .
C C75 0.76756(17) 0.24851(15) 0.84643(6) 0.0233(3) Uani d U 1.0 B .
H H75 0.7556 0.1866 0.8679 0.028 Uiso calc R 1.0 . .
C C76 0.85872(18) 0.24031(18) 0.80582(8) 0.0323(4) Uani d U 1.0 . .
H H76A 0.8211 0.1661 0.7859 0.039 Uiso calc R 1.0 B .
H H76B 0.8678 0.2984 0.783 0.039 Uiso calc R 1.0 . .
C C77 0.9919(2) 0.2561(3) 0.82880(12) 0.0601(8) Uani d U 1.0 B .
H H77A 0.9837 0.1947 0.8496 0.072 Uiso calc R 1.0 . .
H H77B 1.0493 0.2525 0.8018 0.072 Uiso calc R 1.0 . .
C C78 1.0508(2) 0.3672(4) 0.86059(14) 0.0912(14) Uani d U 1.0 . .
H H78A 1.0651 0.4287 0.8393 0.109 Uiso calc R 1.0 B .
H H78B 1.1357 0.3746 0.876 0.109 Uiso calc R 1.0 . .
C C79 0.9620(2) 0.3763(3) 0.90159(11) 0.0762(11) Uani d U 1.0 B .
H H79A 0.954 0.3188 0.9246 0.091 Uiso calc R 1.0 . .
H H79B 1.0004 0.4509 0.9212 0.091 Uiso calc R 1.0 . .
C C80 0.82872(19) 0.3603(2) 0.87950(8) 0.0379(5) Uani d U 1.0 . .
H H80A 0.8358 0.4224 0.8593 0.045 Uiso calc R 1.0 B .
H H80B 0.772 0.3627 0.9069 0.045 Uiso calc R 1.0 . .
C C29 0.2635(3) 0.7121(2) 0.90550(11) 0.0652(10) Uani d . 1.0 B .
C C43 0.1404(4) 0.6833(3) 0.87223(12) 0.0919(14) Uani d U 1.0 . .
H H43A 0.0792 0.7088 0.8902 0.138 Uiso calc R 1.0 B .
H H43B 0.1014 0.6021 0.8634 0.138 Uiso calc R 1.0 . .
H H43C 0.1614 0.7206 0.8417 0.138 Uiso calc R 1.0 . .
C C44 0.2313(3) 0.6533(2) 0.95346(9) 0.0496(6) Uani d U 1.0 . .
H H44A 0.3107 0.6721 0.9748 0.074 Uiso calc R 1.0 B .
H H44B 0.1926 0.572 0.9445 0.074 Uiso calc R 1.0 . .
H H44C 0.1699 0.6784 0.9716 0.074 Uiso calc R 1.0 . .
C C81 0.3224(4) 0.8396(3) 0.91997(17) 0.119(2) Uani d U 1.0 . .
H H81A 0.4017 0.8588 0.9414 0.179 Uiso calc R 1.0 B .
H H81B 0.2602 0.8635 0.9381 0.179 Uiso calc R 1.0 . .
H H81C 0.3429 0.8777 0.8896 0.179 Uiso calc R 1.0 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 P2 . 2.1808(5) ?
Ni1 S1 . 2.2302(4) ?
Ni1 S2 . 2.2396(5) ?
Ni1 Ni2 . 2.3844(3) ?
Ni2 P1 . 2.1944(6) ?
Ni2 S2 . 2.2310(5) ?
Ni2 S1 . 2.2386(5) ?
P2 C400 . 1.813(17) ?
P2 C75 . 1.8499(17) ?
P2 C69 . 1.853(2) ?
P2 C63 . 1.911(16) ?
S2 C14 . 1.8051(19) ?
P1 C205 . 1.76(2) ?
P1 C300 . 1.830(5) ?
P1 C45 . 1.8590(18) ?
P1 C57 . 1.922(14) ?
P1 C51 . 1.935(4) ?
S1 C1 . 1.7991(18) ?
C1 C2 . 1.412(2) ?
C1 C6 . 1.414(2) ?
C2 C3 . 1.388(3) ?
C2 C7 . 1.488(3) ?
C3 C4 . 1.390(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.400(3) ?
C4 C39 . 1.535(3) ?
C5 C6 . 1.392(3) ?
C5 H5 . 0.95 ?
C6 C30 . 1.504(2) ?
C7 C8 . 1.388(3) ?
C7 C12 . 1.402(3) ?
C8 C9 . 1.398(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.371(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.405(3) ?
C10 C13 . 1.481(3) ?
C11 C12 . 1.387(3) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C18 . 1.400(3) ?
C13 C14 . 1.405(3) ?
C14 C15 . 1.412(3) ?
C15 C16 . 1.399(3) ?
C15 C19 . 1.497(4) ?
C16 C17 . 1.379(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.390(4) ?
C17 C29 . 1.540(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.400(3) ?
C19 C24 . 1.407(3) ?
C20 C21 . 1.389(3) ?
C20 C25 . 1.506(3) ?
C21 C22 . 1.394(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.376(4) ?
C22 C26 . 1.505(4) ?
C23 C24 . 1.393(4) ?
C23 H23 . 0.95 ?
C24 C27 . 1.510(4) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C30 C31 . 1.399(3) ?
C30 C35 . 1.401(2) ?
C31 C32 . 1.393(3) ?
C31 C36 . 1.509(3) ?
C32 C33 . 1.385(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.384(3) ?
C33 C37 . 1.511(3) ?
C34 C35 . 1.389(3) ?
C34 H34 . 0.95 ?
C35 C38 . 1.497(3) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C42 . 1.529(3) ?
C39 C41 . 1.537(3) ?
C39 C40 . 1.538(3) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C45 C46 . 1.528(3) ?
C45 C50 . 1.540(3) ?
C45 H45 . 1.0 ?
C46 C47 . 1.529(3) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.521(4) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.512(4) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.527(3) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.509(15) ?
C51 C56 . 1.534(9) ?
C51 H51 . 1.0 ?
C52 C53 . 1.548(18) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.545(10) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C56 C55 . 1.513(14) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C55 C54 . 1.500(14) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C300 C303 . 1.533(12) ?
C300 C301 . 1.57(2) ?
C300 H300 . 1.0 ?
C301 C302 . 1.48(2) ?
C301 H30A . 0.99 ?
C301 H30B . 0.99 ?
C302 C305 . 1.472(13) ?
C302 H30C . 0.99 ?
C302 H30D . 0.99 ?
C303 C304 . 1.534(17) ?
C303 H30E . 0.99 ?
C303 H30F . 0.99 ?
C304 C305 . 1.527(14) ?
C304 H30G . 0.99 ?
C304 H30H . 0.99 ?
C305 H30I . 0.99 ?
C305 H30J . 0.99 ?
C57 C62 . 1.530(15) ?
C57 C58 . 1.546(13) ?
C57 H57 . 1.0 ?
C58 C59 . 1.519(11) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 C60 . 1.535(8) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.525(7) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 C62 . 1.531(11) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C205 C204 . 1.53(2) ?
C205 C200 . 1.54(2) ?
C205 H205 . 1.0 ?
C202 C203 . 1.512(14) ?
C202 C201 . 1.516(12) ?
C202 H20A . 0.99 ?
C202 H20B . 0.99 ?
C204 C203 . 1.564(15) ?
C204 H20C . 0.99 ?
C204 H20D . 0.99 ?
C200 C201 . 1.522(17) ?
C200 H20E . 0.99 ?
C200 H20F . 0.99 ?
C203 H20G . 0.99 ?
C203 H20H . 0.99 ?
C201 H20I . 0.99 ?
C201 H20J . 0.99 ?
C63 C66 . 1.487(19) ?
C63 C64 . 1.515(17) ?
C63 H63 . 1.0 ?
C67 C68 . 1.518(8) ?
C67 C66 . 1.533(5) ?
C67 H67A . 0.99 ?
C67 H67B . 0.99 ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C64 C65 . 1.544(6) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C65 C68 . 1.506(8) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C68 H68A . 0.99 ?
C68 H68B . 0.99 ?
C405 C402 . 1.508(8) ?
C405 C403 . 1.525(7) ?
C405 H40D . 0.99 ?
C405 H40E . 0.99 ?
C400 C401 . 1.520(17) ?
C400 C404 . 1.586(17) ?
C400 H400 . 1.0 ?
C404 C403 . 1.539(5) ?
C404 H40F . 0.99 ?
C404 H40G . 0.99 ?
C401 C402 . 1.539(5) ?
C401 H40H . 0.99 ?
C401 H40I . 0.99 ?
C403 H40J . 0.99 ?
C403 H40K . 0.99 ?
C402 H40L . 0.99 ?
C402 H40M . 0.99 ?
C69 C70 . 1.517(3) ?
C69 C74 . 1.519(3) ?
C69 H69 . 1.0 ?
C70 C71 . 1.526(3) ?
C70 H70A . 0.99 ?
C70 H70B . 0.99 ?
C71 C72 . 1.511(5) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
C72 C73 . 1.500(5) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 C74 . 1.525(4) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 H74A . 0.99 ?
C74 H74B . 0.99 ?
C75 C80 . 1.532(3) ?
C75 C76 . 1.534(2) ?
C75 H75 . 1.0 ?
C76 C77 . 1.526(3) ?
C76 H76A . 0.99 ?
C76 H76B . 0.99 ?
C77 C78 . 1.508(4) ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C78 C79 . 1.526(4) ?
C78 H78A . 0.99 ?
C78 H78B . 0.99 ?
C79 C80 . 1.518(3) ?
C79 H79A . 0.99 ?
C79 H79B . 0.99 ?
C80 H80A . 0.99 ?
C80 H80B . 0.99 ?
C29 C43 . 1.523(5) ?
C29 C81 . 1.539(4) ?
C29 C44 . 1.540(3) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C81 H81A . 0.98 ?
C81 H81B . 0.98 ?
C81 H81C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Ni1 S1 . . 117.738(19) ?
P2 Ni1 S2 . . 122.284(19) ?
S1 Ni1 S2 . . 113.324(19) ?
P2 Ni1 Ni2 . . 169.201(17) ?
S1 Ni1 Ni2 . . 57.925(13) ?
S2 Ni1 Ni2 . . 57.592(14) ?
P1 Ni2 S2 . . 119.17(2) ?
P1 Ni2 S1 . . 108.918(19) ?
S2 Ni2 S1 . . 113.330(18) ?
P1 Ni2 Ni1 . . 151.250(17) ?
S2 Ni2 Ni1 . . 57.942(15) ?
S1 Ni2 Ni1 . . 57.581(13) ?
C400 P2 C75 . . 101.2(5) ?
C400 P2 C69 . . 109.1(7) ?
C75 P2 C69 . . 102.35(9) ?
C400 P2 C63 . . 4.0(11) ?
C75 P2 C63 . . 104.0(5) ?
C69 P2 C63 . . 110.9(6) ?
C400 P2 Ni1 . . 117.0(6) ?
C75 P2 Ni1 . . 111.28(6) ?
C69 P2 Ni1 . . 114.17(7) ?
C63 P2 Ni1 . . 113.2(6) ?
C14 S2 Ni2 . . 116.74(7) ?
C14 S2 Ni1 . . 121.95(8) ?
Ni2 S2 Ni1 . . 64.467(15) ?
C205 P1 C300 . . 114.4(8) ?
C205 P1 C45 . . 109.3(7) ?
C300 P1 C45 . . 102.07(16) ?
C205 P1 C57 . . 9.8(9) ?
C300 P1 C57 . . 116.8(6) ?
C45 P1 C57 . . 99.7(4) ?
C205 P1 C51 . . 95.2(8) ?
C300 P1 C51 . . 20.76(15) ?
C45 P1 C51 . . 102.84(13) ?
C57 P1 C51 . . 96.5(5) ?
C205 P1 Ni2 . . 102.3(8) ?
C300 P1 Ni2 . . 111.8(2) ?
C45 P1 Ni2 . . 117.40(7) ?
C57 P1 Ni2 . . 108.7(5) ?
C51 P1 Ni2 . . 126.66(15) ?
C1 S1 Ni1 . . 117.09(6) ?
C1 S1 Ni2 . . 121.28(6) ?
Ni1 S1 Ni2 . . 64.494(14) ?
C2 C1 C6 . . 117.75(17) ?
C2 C1 S1 . . 122.66(14) ?
C6 C1 S1 . . 119.35(13) ?
C3 C2 C1 . . 120.58(18) ?
C3 C2 C7 . . 121.86(17) ?
C1 C2 C7 . . 117.55(18) ?
C2 C3 C4 . . 122.08(17) ?
C2 C3 H3 . . 119.0 ?
C4 C3 H3 . . 119.0 ?
C3 C4 C5 . . 116.61(18) ?
C3 C4 C39 . . 123.43(18) ?
C5 C4 C39 . . 119.93(18) ?
C6 C5 C4 . . 123.00(18) ?
C6 C5 H5 . . 118.5 ?
C4 C5 H5 . . 118.5 ?
C5 C6 C1 . . 119.29(16) ?
C5 C6 C30 . . 117.89(16) ?
C1 C6 C30 . . 122.68(16) ?
C8 C7 C12 . . 118.7(2) ?
C8 C7 C2 . . 121.8(2) ?
C12 C7 C2 . . 118.88(17) ?
C7 C8 C9 . . 119.8(2) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C10 C9 C8 . . 120.69(19) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 119.5(2) ?
C9 C10 C13 . . 120.40(18) ?
C11 C10 C13 . . 119.5(2) ?
C12 C11 C10 . . 119.1(2) ?
C12 C11 H11 . . 120.4 ?
C10 C11 H11 . . 120.4 ?
C11 C12 C7 . . 120.65(19) ?
C11 C12 H12 . . 119.7 ?
C7 C12 H12 . . 119.7 ?
C18 C13 C14 . . 121.1(2) ?
C18 C13 C10 . . 120.3(2) ?
C14 C13 C10 . . 118.54(16) ?
C13 C14 C15 . . 118.06(18) ?
C13 C14 S2 . . 122.71(15) ?
C15 C14 S2 . . 119.23(18) ?
C16 C15 C14 . . 118.6(3) ?
C16 C15 C19 . . 116.6(2) ?
C14 C15 C19 . . 124.79(19) ?
C17 C16 C15 . . 124.0(2) ?
C17 C16 H16 . . 118.0 ?
C15 C16 H16 . . 118.0 ?
C16 C17 C18 . . 116.9(2) ?
C16 C17 C29 . . 121.0(3) ?
C18 C17 C29 . . 122.1(3) ?
C17 C18 C13 . . 121.3(3) ?
C17 C18 H18 . . 119.3 ?
C13 C18 H18 . . 119.3 ?
C20 C19 C24 . . 119.3(3) ?
C20 C19 C15 . . 120.8(2) ?
C24 C19 C15 . . 119.6(2) ?
C21 C20 C19 . . 119.3(2) ?
C21 C20 C25 . . 120.62(19) ?
C19 C20 C25 . . 120.0(2) ?
C20 C21 C22 . . 122.0(2) ?
C20 C21 H21 . . 119.0 ?
C22 C21 H21 . . 119.0 ?
C23 C22 C21 . . 118.1(3) ?
C23 C22 C26 . . 120.2(2) ?
C21 C22 C26 . . 121.6(2) ?
C22 C23 C24 . . 121.8(2) ?
C22 C23 H23 . . 119.1 ?
C24 C23 H23 . . 119.1 ?
C23 C24 C19 . . 119.5(2) ?
C23 C24 C27 . . 119.8(3) ?
C19 C24 C27 . . 120.6(3) ?
C20 C25 H25A . . 109.5 ?
C20 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C20 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C22 C26 H26A . . 109.5 ?
C22 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C22 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C31 C30 C35 . . 119.42(16) ?
C31 C30 C6 . . 118.53(16) ?
C35 C30 C6 . . 121.96(16) ?
C32 C31 C30 . . 119.28(17) ?
C32 C31 C36 . . 119.23(18) ?
C30 C31 C36 . . 121.45(17) ?
C33 C32 C31 . . 121.97(18) ?
C33 C32 H32 . . 119.0 ?
C31 C32 H32 . . 119.0 ?
C34 C33 C32 . . 117.86(17) ?
C34 C33 C37 . . 121.1(2) ?
C32 C33 C37 . . 121.0(2) ?
C33 C34 C35 . . 122.02(18) ?
C33 C34 H34 . . 119.0 ?
C35 C34 H34 . . 119.0 ?
C34 C35 C30 . . 119.38(17) ?
C34 C35 C38 . . 120.19(17) ?
C30 C35 C38 . . 120.43(17) ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C33 C37 H37A . . 109.5 ?
C33 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C33 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C42 C39 C4 . . 109.64(17) ?
C42 C39 C41 . . 109.7(2) ?
C4 C39 C41 . . 109.39(18) ?
C42 C39 C40 . . 107.7(2) ?
C4 C39 C40 . . 112.01(19) ?
C41 C39 C40 . . 108.34(18) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C46 C45 C50 . . 109.82(17) ?
C46 C45 P1 . . 112.27(15) ?
C50 C45 P1 . . 110.31(12) ?
C46 C45 H45 . . 108.1 ?
C50 C45 H45 . . 108.1 ?
P1 C45 H45 . . 108.1 ?
C45 C46 C47 . . 110.7(2) ?
C45 C46 H46A . . 109.5 ?
C47 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
C47 C46 H46B . . 109.5 ?
H46A C46 H46B . . 108.1 ?
C48 C47 C46 . . 112.4(2) ?
C48 C47 H47A . . 109.1 ?
C46 C47 H47A . . 109.1 ?
C48 C47 H47B . . 109.1 ?
C46 C47 H47B . . 109.1 ?
H47A C47 H47B . . 107.8 ?
C49 C48 C47 . . 111.6(2) ?
C49 C48 H48A . . 109.3 ?
C47 C48 H48A . . 109.3 ?
C49 C48 H48B . . 109.3 ?
C47 C48 H48B . . 109.3 ?
H48A C48 H48B . . 108.0 ?
C48 C49 C50 . . 110.6(2) ?
C48 C49 H49A . . 109.5 ?
C50 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
C50 C49 H49B . . 109.5 ?
H49A C49 H49B . . 108.1 ?
C49 C50 C45 . . 111.49(17) ?
C49 C50 H50A . . 109.3 ?
C45 C50 H50A . . 109.3 ?
C49 C50 H50B . . 109.3 ?
C45 C50 H50B . . 109.3 ?
H50A C50 H50B . . 108.0 ?
C52 C51 C56 . . 111.0(8) ?
C52 C51 P1 . . 107.1(6) ?
C56 C51 P1 . . 119.3(4) ?
C52 C51 H51 . . 106.2 ?
C56 C51 H51 . . 106.2 ?
P1 C51 H51 . . 106.2 ?
C51 C52 C53 . . 110.6(10) ?
C51 C52 H52A . . 109.5 ?
C53 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
C53 C52 H52B . . 109.5 ?
H52A C52 H52B . . 108.1 ?
C54 C53 C52 . . 113.1(9) ?
C54 C53 H53A . . 109.0 ?
C52 C53 H53A . . 109.0 ?
C54 C53 H53B . . 109.0 ?
C52 C53 H53B . . 109.0 ?
H53A C53 H53B . . 107.8 ?
C55 C56 C51 . . 110.9(7) ?
C55 C56 H56A . . 109.5 ?
C51 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 108.0 ?
C54 C55 C56 . . 112.1(9) ?
C54 C55 H55A . . 109.2 ?
C56 C55 H55A . . 109.2 ?
C54 C55 H55B . . 109.2 ?
C56 C55 H55B . . 109.2 ?
H55A C55 H55B . . 107.9 ?
C55 C54 C53 . . 112.0(8) ?
C55 C54 H54A . . 109.2 ?
C53 C54 H54A . . 109.2 ?
C55 C54 H54B . . 109.2 ?
C53 C54 H54B . . 109.2 ?
H54A C54 H54B . . 107.9 ?
C303 C300 C301 . . 108.5(10) ?
C303 C300 P1 . . 112.5(5) ?
C301 C300 P1 . . 114.8(8) ?
C303 C300 H300 . . 106.9 ?
C301 C300 H300 . . 106.9 ?
P1 C300 H300 . . 106.9 ?
C302 C301 C300 . . 114.1(14) ?
C302 C301 H30A . . 108.7 ?
C300 C301 H30A . . 108.7 ?
C302 C301 H30B . . 108.7 ?
C300 C301 H30B . . 108.7 ?
H30A C301 H30B . . 107.6 ?
C305 C302 C301 . . 111.5(12) ?
C305 C302 H30C . . 109.3 ?
C301 C302 H30C . . 109.3 ?
C305 C302 H30D . . 109.3 ?
C301 C302 H30D . . 109.3 ?
H30C C302 H30D . . 108.0 ?
C300 C303 C304 . . 111.0(8) ?
C300 C303 H30E . . 109.4 ?
C304 C303 H30E . . 109.4 ?
C300 C303 H30F . . 109.4 ?
C304 C303 H30F . . 109.4 ?
H30E C303 H30F . . 108.0 ?
C305 C304 C303 . . 110.6(10) ?
C305 C304 H30G . . 109.5 ?
C303 C304 H30G . . 109.5 ?
C305 C304 H30H . . 109.5 ?
C303 C304 H30H . . 109.5 ?
H30G C304 H30H . . 108.1 ?
C302 C305 C304 . . 111.9(9) ?
C302 C305 H30I . . 109.2 ?
C304 C305 H30I . . 109.2 ?
C302 C305 H30J . . 109.2 ?
C304 C305 H30J . . 109.2 ?
H30I C305 H30J . . 107.9 ?
C62 C57 C58 . . 109.9(10) ?
C62 C57 P1 . . 110.9(6) ?
C58 C57 P1 . . 119.6(10) ?
C62 C57 H57 . . 105.0 ?
C58 C57 H57 . . 105.0 ?
P1 C57 H57 . . 105.0 ?
C59 C58 C57 . . 110.1(8) ?
C59 C58 H58A . . 109.6 ?
C57 C58 H58A . . 109.6 ?
C59 C58 H58B . . 109.6 ?
C57 C58 H58B . . 109.6 ?
H58A C58 H58B . . 108.2 ?
C58 C59 C60 . . 111.4(4) ?
C58 C59 H59A . . 109.3 ?
C60 C59 H59A . . 109.3 ?
C58 C59 H59B . . 109.3 ?
C60 C59 H59B . . 109.3 ?
H59A C59 H59B . . 108.0 ?
C61 C60 C59 . . 112.1(6) ?
C61 C60 H60A . . 109.2 ?
C59 C60 H60A . . 109.2 ?
C61 C60 H60B . . 109.2 ?
C59 C60 H60B . . 109.2 ?
H60A C60 H60B . . 107.9 ?
C60 C61 C62 . . 110.9(6) ?
C60 C61 H61A . . 109.5 ?
C62 C61 H61A . . 109.5 ?
C60 C61 H61B . . 109.5 ?
C62 C61 H61B . . 109.5 ?
H61A C61 H61B . . 108.1 ?
C57 C62 C61 . . 110.7(7) ?
C57 C62 H62A . . 109.5 ?
C61 C62 H62A . . 109.5 ?
C57 C62 H62B . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 108.1 ?
C204 C205 C200 . . 109.5(16) ?
C204 C205 P1 . . 115.5(15) ?
C200 C205 P1 . . 117.3(10) ?
C204 C205 H205 . . 104.3 ?
C200 C205 H205 . . 104.3 ?
P1 C205 H205 . . 104.3 ?
C203 C202 C201 . . 112.3(9) ?
C203 C202 H20A . . 109.1 ?
C201 C202 H20A . . 109.1 ?
C203 C202 H20B . . 109.1 ?
C201 C202 H20B . . 109.1 ?
H20A C202 H20B . . 107.9 ?
C205 C204 C203 . . 110.3(12) ?
C205 C204 H20C . . 109.6 ?
C203 C204 H20C . . 109.6 ?
C205 C204 H20D . . 109.6 ?
C203 C204 H20D . . 109.6 ?
H20C C204 H20D . . 108.1 ?
C201 C200 C205 . . 110.0(11) ?
C201 C200 H20E . . 109.7 ?
C205 C200 H20E . . 109.7 ?
C201 C200 H20F . . 109.7 ?
C205 C200 H20F . . 109.7 ?
H20E C200 H20F . . 108.2 ?
C202 C203 C204 . . 111.1(7) ?
C202 C203 H20G . . 109.4 ?
C204 C203 H20G . . 109.4 ?
C202 C203 H20H . . 109.4 ?
C204 C203 H20H . . 109.4 ?
H20G C203 H20H . . 108.0 ?
C202 C201 C200 . . 110.9(10) ?
C202 C201 H20I . . 109.5 ?
C200 C201 H20I . . 109.5 ?
C202 C201 H20J . . 109.5 ?
C200 C201 H20J . . 109.5 ?
H20I C201 H20J . . 108.0 ?
C66 C63 C64 . . 114.4(11) ?
C66 C63 P2 . . 113.2(8) ?
C64 C63 P2 . . 114.2(12) ?
C66 C63 H63 . . 104.5 ?
C64 C63 H63 . . 104.5 ?
P2 C63 H63 . . 104.5 ?
C68 C67 C66 . . 111.8(4) ?
C68 C67 H67A . . 109.3 ?
C66 C67 H67A . . 109.3 ?
C68 C67 H67B . . 109.3 ?
C66 C67 H67B . . 109.3 ?
H67A C67 H67B . . 107.9 ?
C63 C66 C67 . . 112.1(6) ?
C63 C66 H66A . . 109.2 ?
C67 C66 H66A . . 109.2 ?
C63 C66 H66B . . 109.2 ?
C67 C66 H66B . . 109.2 ?
H66A C66 H66B . . 107.9 ?
C63 C64 C65 . . 109.4(8) ?
C63 C64 H64A . . 109.8 ?
C65 C64 H64A . . 109.8 ?
C63 C64 H64B . . 109.8 ?
C65 C64 H64B . . 109.8 ?
H64A C64 H64B . . 108.2 ?
C68 C65 C64 . . 111.2(5) ?
C68 C65 H65A . . 109.4 ?
C64 C65 H65A . . 109.4 ?
C68 C65 H65B . . 109.4 ?
C64 C65 H65B . . 109.4 ?
H65A C65 H65B . . 108.0 ?
C65 C68 C67 . . 110.5(5) ?
C65 C68 H68A . . 109.6 ?
C67 C68 H68A . . 109.6 ?
C65 C68 H68B . . 109.6 ?
C67 C68 H68B . . 109.6 ?
H68A C68 H68B . . 108.1 ?
C402 C405 C403 . . 111.5(5) ?
C402 C405 H40D . . 109.3 ?
C403 C405 H40D . . 109.3 ?
C402 C405 H40E . . 109.3 ?
C403 C405 H40E . . 109.3 ?
H40D C405 H40E . . 108.0 ?
C401 C400 C404 . . 107.8(11) ?
C401 C400 P2 . . 122.8(11) ?
C404 C400 P2 . . 110.7(9) ?
C401 C400 H400 . . 104.6 ?
C404 C400 H400 . . 104.6 ?
P2 C400 H400 . . 104.6 ?
C403 C404 C400 . . 110.5(7) ?
C403 C404 H40F . . 109.5 ?
C400 C404 H40F . . 109.5 ?
C403 C404 H40G . . 109.5 ?
C400 C404 H40G . . 109.5 ?
H40F C404 H40G . . 108.1 ?
C400 C401 C402 . . 111.5(8) ?
C400 C401 H40H . . 109.3 ?
C402 C401 H40H . . 109.3 ?
C400 C401 H40I . . 109.3 ?
C402 C401 H40I . . 109.3 ?
H40H C401 H40I . . 108.0 ?
C405 C403 C404 . . 110.6(4) ?
C405 C403 H40J . . 109.5 ?
C404 C403 H40J . . 109.5 ?
C405 C403 H40K . . 109.5 ?
C404 C403 H40K . . 109.5 ?
H40J C403 H40K . . 108.1 ?
C405 C402 C401 . . 112.9(4) ?
C405 C402 H40L . . 109.0 ?
C401 C402 H40L . . 109.0 ?
C405 C402 H40M . . 109.0 ?
C401 C402 H40M . . 109.0 ?
H40L C402 H40M . . 107.8 ?
C70 C69 C74 . . 109.71(18) ?
C70 C69 P2 . . 119.13(14) ?
C74 C69 P2 . . 113.45(17) ?
C70 C69 H69 . . 104.3 ?
C74 C69 H69 . . 104.3 ?
P2 C69 H69 . . 104.3 ?
C69 C70 C71 . . 111.2(2) ?
C69 C70 H70A . . 109.4 ?
C71 C70 H70A . . 109.4 ?
C69 C70 H70B . . 109.4 ?
C71 C70 H70B . . 109.4 ?
H70A C70 H70B . . 108.0 ?
C72 C71 C70 . . 111.1(2) ?
C72 C71 H71A . . 109.4 ?
C70 C71 H71A . . 109.4 ?
C72 C71 H71B . . 109.4 ?
C70 C71 H71B . . 109.4 ?
H71A C71 H71B . . 108.0 ?
C73 C72 C71 . . 111.1(3) ?
C73 C72 H72A . . 109.4 ?
C71 C72 H72A . . 109.4 ?
C73 C72 H72B . . 109.4 ?
C71 C72 H72B . . 109.4 ?
H72A C72 H72B . . 108.0 ?
C72 C73 C74 . . 111.9(2) ?
C72 C73 H73A . . 109.2 ?
C74 C73 H73A . . 109.2 ?
C72 C73 H73B . . 109.2 ?
C74 C73 H73B . . 109.2 ?
H73A C73 H73B . . 107.9 ?
C69 C74 C73 . . 111.8(3) ?
C69 C74 H74A . . 109.3 ?
C73 C74 H74A . . 109.3 ?
C69 C74 H74B . . 109.3 ?
C73 C74 H74B . . 109.3 ?
H74A C74 H74B . . 107.9 ?
C80 C75 C76 . . 109.82(16) ?
C80 C75 P2 . . 110.21(13) ?
C76 C75 P2 . . 111.99(13) ?
C80 C75 H75 . . 108.2 ?
C76 C75 H75 . . 108.2 ?
P2 C75 H75 . . 108.2 ?
C77 C76 C75 . . 111.15(18) ?
C77 C76 H76A . . 109.4 ?
C75 C76 H76A . . 109.4 ?
C77 C76 H76B . . 109.4 ?
C75 C76 H76B . . 109.4 ?
H76A C76 H76B . . 108.0 ?
C78 C77 C76 . . 110.9(2) ?
C78 C77 H77A . . 109.5 ?
C76 C77 H77A . . 109.5 ?
C78 C77 H77B . . 109.5 ?
C76 C77 H77B . . 109.5 ?
H77A C77 H77B . . 108.1 ?
C77 C78 C79 . . 110.5(3) ?
C77 C78 H78A . . 109.5 ?
C79 C78 H78A . . 109.5 ?
C77 C78 H78B . . 109.5 ?
C79 C78 H78B . . 109.5 ?
H78A C78 H78B . . 108.1 ?
C80 C79 C78 . . 111.1(2) ?
C80 C79 H79A . . 109.4 ?
C78 C79 H79A . . 109.4 ?
C80 C79 H79B . . 109.4 ?
C78 C79 H79B . . 109.4 ?
H79A C79 H79B . . 108.0 ?
C79 C80 C75 . . 111.6(2) ?
C79 C80 H80A . . 109.3 ?
C75 C80 H80A . . 109.3 ?
C79 C80 H80B . . 109.3 ?
C75 C80 H80B . . 109.3 ?
H80A C80 H80B . . 108.0 ?
C43 C29 C81 . . 109.0(3) ?
C43 C29 C17 . . 112.9(2) ?
C81 C29 C17 . . 108.9(2) ?
C43 C29 C44 . . 109.7(2) ?
C81 C29 C44 . . 108.9(3) ?
C17 C29 C44 . . 107.3(2) ?
C29 C43 H43A . . 109.5 ?
C29 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C29 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C29 C44 H44A . . 109.5 ?
C29 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C29 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C29 C81 H81A . . 109.5 ?
C29 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C29 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P2 Ni1 Ni2 P1 . . . . 0.31(11) ?
S1 Ni1 Ni2 P1 . . . . -68.95(4) ?
S2 Ni1 Ni2 P1 . . . . 93.09(4) ?
P2 Ni1 Ni2 S2 . . . . -92.78(9) ?
S1 Ni1 Ni2 S2 . . . . -162.05(2) ?
P2 Ni1 Ni2 S1 . . . . 69.27(9) ?
S2 Ni1 Ni2 S1 . . . . 162.05(2) ?
S1 Ni1 P2 C400 . . . . -162.9(6) ?
S2 Ni1 P2 C400 . . . . 47.6(6) ?
Ni2 Ni1 P2 C400 . . . . 133.5(6) ?
S1 Ni1 P2 C75 . . . . 81.45(6) ?
S2 Ni1 P2 C75 . . . . -68.02(7) ?
Ni2 Ni1 P2 C75 . . . . 17.89(12) ?
S1 Ni1 P2 C69 . . . . -33.79(7) ?
S2 Ni1 P2 C69 . . . . 176.74(7) ?
Ni2 Ni1 P2 C69 . . . . -97.35(11) ?
S1 Ni1 P2 C63 . . . . -161.9(6) ?
S2 Ni1 P2 C63 . . . . 48.6(6) ?
Ni2 Ni1 P2 C63 . . . . 134.6(6) ?
P1 Ni2 S2 C14 . . . . 98.78(9) ?
S1 Ni2 S2 C14 . . . . -131.05(9) ?
Ni1 Ni2 S2 C14 . . . . -114.59(9) ?
P1 Ni2 S2 Ni1 . . . . -146.63(2) ?
S1 Ni2 S2 Ni1 . . . . -16.46(2) ?
P2 Ni1 S2 C14 . . . . -85.95(8) ?
S1 Ni1 S2 C14 . . . . 123.36(7) ?
Ni2 Ni1 S2 C14 . . . . 106.84(7) ?
P2 Ni1 S2 Ni2 . . . . 167.21(2) ?
S1 Ni1 S2 Ni2 . . . . 16.53(2) ?
S2 Ni2 P1 C205 . . . . 102.5(7) ?
S1 Ni2 P1 C205 . . . . -29.7(7) ?
Ni1 Ni2 P1 C205 . . . . 26.7(7) ?
S2 Ni2 P1 C300 . . . . -20.4(2) ?
S1 Ni2 P1 C300 . . . . -152.5(2) ?
Ni1 Ni2 P1 C300 . . . . -96.2(2) ?
S2 Ni2 P1 C45 . . . . -137.90(7) ?
S1 Ni2 P1 C45 . . . . 89.97(7) ?
Ni1 Ni2 P1 C45 . . . . 146.36(7) ?
S2 Ni2 P1 C57 . . . . 110.0(5) ?
S1 Ni2 P1 C57 . . . . -22.1(5) ?
Ni1 Ni2 P1 C57 . . . . 34.3(5) ?
S2 Ni2 P1 C51 . . . . -3.66(19) ?
S1 Ni2 P1 C51 . . . . -135.78(19) ?
Ni1 Ni2 P1 C51 . . . . -79.4(2) ?
P2 Ni1 S1 C1 . . . . 77.70(7) ?
S2 Ni1 S1 C1 . . . . -130.18(7) ?
Ni2 Ni1 S1 C1 . . . . -113.72(7) ?
P2 Ni1 S1 Ni2 . . . . -168.58(2) ?
S2 Ni1 S1 Ni2 . . . . -16.46(2) ?
P1 Ni2 S1 C1 . . . . -100.84(7) ?
S2 Ni2 S1 C1 . . . . 124.02(7) ?
Ni1 Ni2 S1 C1 . . . . 107.49(7) ?
P1 Ni2 S1 Ni1 . . . . 151.671(19) ?
S2 Ni2 S1 Ni1 . . . . 16.53(2) ?
Ni1 S1 C1 C2 . . . . 34.35(18) ?
Ni2 S1 C1 C2 . . . . -40.86(18) ?
Ni1 S1 C1 C6 . . . . -139.90(13) ?
Ni2 S1 C1 C6 . . . . 144.89(12) ?
C6 C1 C2 C3 . . . . 9.0(3) ?
S1 C1 C2 C3 . . . . -165.35(15) ?
C6 C1 C2 C7 . . . . -172.15(16) ?
S1 C1 C2 C7 . . . . 13.5(2) ?
C1 C2 C3 C4 . . . . -3.6(3) ?
C7 C2 C3 C4 . . . . 177.58(18) ?
C2 C3 C4 C5 . . . . -3.5(3) ?
C2 C3 C4 C39 . . . . 178.26(19) ?
C3 C4 C5 C6 . . . . 5.3(3) ?
C39 C4 C5 C6 . . . . -176.43(18) ?
C4 C5 C6 C1 . . . . 0.1(3) ?
C4 C5 C6 C30 . . . . -175.61(18) ?
C2 C1 C6 C5 . . . . -7.2(3) ?
S1 C1 C6 C5 . . . . 167.30(14) ?
C2 C1 C6 C30 . . . . 168.28(17) ?
S1 C1 C6 C30 . . . . -17.2(2) ?
C3 C2 C7 C8 . . . . 65.0(3) ?
C1 C2 C7 C8 . . . . -113.8(2) ?
C3 C2 C7 C12 . . . . -124.0(2) ?
C1 C2 C7 C12 . . . . 57.1(2) ?
C12 C7 C8 C9 . . . . -10.0(3) ?
C2 C7 C8 C9 . . . . 160.93(18) ?
C7 C8 C9 C10 . . . . -0.2(3) ?
C8 C9 C10 C11 . . . . 10.1(3) ?
C8 C9 C10 C13 . . . . -160.97(19) ?
C9 C10 C11 C12 . . . . -9.5(3) ?
C13 C10 C11 C12 . . . . 161.60(19) ?
C10 C11 C12 C7 . . . . -0.8(3) ?
C8 C7 C12 C11 . . . . 10.5(3) ?
C2 C7 C12 C11 . . . . -160.70(18) ?
C9 C10 C13 C18 . . . . -78.5(2) ?
C11 C10 C13 C18 . . . . 110.5(2) ?
C9 C10 C13 C14 . . . . 98.8(2) ?
C11 C10 C13 C14 . . . . -72.2(2) ?
C18 C13 C14 C15 . . . . -0.4(3) ?
C10 C13 C14 C15 . . . . -177.75(19) ?
C18 C13 C14 S2 . . . . 179.39(16) ?
C10 C13 C14 S2 . . . . 2.1(3) ?
Ni2 S2 C14 C13 . . . . 35.5(2) ?
Ni1 S2 C14 C13 . . . . -39.78(19) ?
Ni2 S2 C14 C15 . . . . -144.70(14) ?
Ni1 S2 C14 C15 . . . . 140.05(15) ?
C13 C14 C15 C16 . . . . 1.6(3) ?
S2 C14 C15 C16 . . . . -178.20(16) ?
C13 C14 C15 C19 . . . . -177.49(19) ?
S2 C14 C15 C19 . . . . 2.7(3) ?
C14 C15 C16 C17 . . . . -1.5(3) ?
C19 C15 C16 C17 . . . . 177.7(2) ?
C15 C16 C17 C18 . . . . 0.0(3) ?
C15 C16 C17 C29 . . . . 177.1(2) ?
C16 C17 C18 C13 . . . . 1.2(3) ?
C29 C17 C18 C13 . . . . -175.8(2) ?
C14 C13 C18 C17 . . . . -1.0(3) ?
C10 C13 C18 C17 . . . . 176.2(2) ?
C16 C15 C19 C20 . . . . 98.4(2) ?
C14 C15 C19 C20 . . . . -82.5(3) ?
C16 C15 C19 C24 . . . . -74.6(2) ?
C14 C15 C19 C24 . . . . 104.6(2) ?
C24 C19 C20 C21 . . . . -0.8(3) ?
C15 C19 C20 C21 . . . . -173.75(18) ?
C24 C19 C20 C25 . . . . 176.69(18) ?
C15 C19 C20 C25 . . . . 3.7(3) ?
C19 C20 C21 C22 . . . . 0.3(3) ?
C25 C20 C21 C22 . . . . -177.14(19) ?
C20 C21 C22 C23 . . . . -0.7(3) ?
C20 C21 C22 C26 . . . . 175.44(19) ?
C21 C22 C23 C24 . . . . 1.7(3) ?
C26 C22 C23 C24 . . . . -174.6(2) ?
C22 C23 C24 C19 . . . . -2.1(3) ?
C22 C23 C24 C27 . . . . 174.6(2) ?
C20 C19 C24 C23 . . . . 1.7(3) ?
C15 C19 C24 C23 . . . . 174.72(18) ?
C20 C19 C24 C27 . . . . -175.10(19) ?
C15 C19 C24 C27 . . . . -2.0(3) ?
C5 C6 C30 C31 . . . . 81.9(2) ?
C1 C6 C30 C31 . . . . -93.7(2) ?
C5 C6 C30 C35 . . . . -94.6(2) ?
C1 C6 C30 C35 . . . . 89.8(2) ?
C35 C30 C31 C32 . . . . -2.5(3) ?
C6 C30 C31 C32 . . . . -179.11(17) ?
C35 C30 C31 C36 . . . . 175.18(19) ?
C6 C30 C31 C36 . . . . -1.4(3) ?
C30 C31 C32 C33 . . . . 0.5(3) ?
C36 C31 C32 C33 . . . . -177.3(2) ?
C31 C32 C33 C34 . . . . 1.5(3) ?
C31 C32 C33 C37 . . . . -178.2(2) ?
C32 C33 C34 C35 . . . . -1.4(3) ?
C37 C33 C34 C35 . . . . 178.3(2) ?
C33 C34 C35 C30 . . . . -0.6(3) ?
C33 C34 C35 C38 . . . . 179.67(19) ?
C31 C30 C35 C34 . . . . 2.6(3) ?
C6 C30 C35 C34 . . . . 179.05(17) ?
C31 C30 C35 C38 . . . . -177.70(18) ?
C6 C30 C35 C38 . . . . -1.2(3) ?
C3 C4 C39 C42 . . . . -129.6(2) ?
C5 C4 C39 C42 . . . . 52.3(3) ?
C3 C4 C39 C41 . . . . 110.1(2) ?
C5 C4 C39 C41 . . . . -68.1(3) ?
C3 C4 C39 C40 . . . . -10.1(3) ?
C5 C4 C39 C40 . . . . 171.80(19) ?
C205 P1 C45 C46 . . . . 51.9(9) ?
C300 P1 C45 C46 . . . . 173.5(3) ?
C57 P1 C45 C46 . . . . 53.2(5) ?
C51 P1 C45 C46 . . . . 152.2(2) ?
Ni2 P1 C45 C46 . . . . -63.91(15) ?
C205 P1 C45 C50 . . . . 174.7(9) ?
C300 P1 C45 C50 . . . . -63.7(3) ?
C57 P1 C45 C50 . . . . 176.0(5) ?
C51 P1 C45 C50 . . . . -84.9(2) ?
Ni2 P1 C45 C50 . . . . 58.94(17) ?
C50 C45 C46 C47 . . . . 55.7(2) ?
P1 C45 C46 C47 . . . . 178.86(16) ?
C45 C46 C47 C48 . . . . -55.0(3) ?
C46 C47 C48 C49 . . . . 54.5(4) ?
C47 C48 C49 C50 . . . . -54.7(3) ?
C48 C49 C50 C45 . . . . 56.9(3) ?
C46 C45 C50 C49 . . . . -57.5(3) ?
P1 C45 C50 C49 . . . . 178.26(18) ?
C205 P1 C51 C52 . . . . -93.6(9) ?
C300 P1 C51 C52 . . . . 64.9(8) ?
C45 P1 C51 C52 . . . . 155.1(6) ?
C57 P1 C51 C52 . . . . -103.4(8) ?
Ni2 P1 C51 C52 . . . . 15.9(7) ?
C205 P1 C51 C56 . . . . 139.4(9) ?
C300 P1 C51 C56 . . . . -62.1(7) ?
C45 P1 C51 C56 . . . . 28.2(6) ?
C57 P1 C51 C56 . . . . 129.7(7) ?
Ni2 P1 C51 C56 . . . . -111.1(5) ?
C56 C51 C52 C53 . . . . -55.5(11) ?
P1 C51 C52 C53 . . . . 172.8(7) ?
C51 C52 C53 C54 . . . . 51.3(12) ?
C52 C51 C56 C55 . . . . 59.0(11) ?
P1 C51 C56 C55 . . . . -175.9(6) ?
C51 C56 C55 C54 . . . . -57.1(11) ?
C56 C55 C54 C53 . . . . 52.3(11) ?
C52 C53 C54 C55 . . . . -49.7(11) ?
C205 P1 C300 C303 . . . . 82.3(10) ?
C45 P1 C300 C303 . . . . -35.6(7) ?
C57 P1 C300 C303 . . . . 71.8(8) ?
C51 P1 C300 C303 . . . . 58.8(7) ?
Ni2 P1 C300 C303 . . . . -162.0(6) ?
C205 P1 C300 C301 . . . . -42.4(12) ?
C45 P1 C300 C301 . . . . -160.4(8) ?
C57 P1 C300 C301 . . . . -52.9(10) ?
C51 P1 C300 C301 . . . . -66.0(10) ?
Ni2 P1 C300 C301 . . . . 73.3(9) ?
C303 C300 C301 C302 . . . . 53.3(15) ?
P1 C300 C301 C302 . . . . -179.8(9) ?
C300 C301 C302 C305 . . . . -54.6(16) ?
C301 C300 C303 C304 . . . . -53.7(13) ?
P1 C300 C303 C304 . . . . 178.1(6) ?
C300 C303 C304 C305 . . . . 57.0(13) ?
C301 C302 C305 C304 . . . . 55.7(14) ?
C303 C304 C305 C302 . . . . -57.3(14) ?
C205 P1 C57 C62 . . . . -9.(7) ?
C300 P1 C57 C62 . . . . 68.7(10) ?
C45 P1 C57 C62 . . . . 177.6(9) ?
C51 P1 C57 C62 . . . . 73.3(9) ?
Ni2 P1 C57 C62 . . . . -59.0(10) ?
C205 P1 C57 C58 . . . . -139.(8) ?
C300 P1 C57 C58 . . . . -60.8(10) ?
C45 P1 C57 C58 . . . . 48.1(10) ?
C51 P1 C57 C58 . . . . -56.1(9) ?
Ni2 P1 C57 C58 . . . . 171.5(8) ?
C62 C57 C58 C59 . . . . 58.8(11) ?
P1 C57 C58 C59 . . . . -171.3(7) ?
C57 C58 C59 C60 . . . . -56.2(9) ?
C58 C59 C60 C61 . . . . 54.3(8) ?
C59 C60 C61 C62 . . . . -53.8(9) ?
C58 C57 C62 C61 . . . . -58.9(12) ?
P1 C57 C62 C61 . . . . 166.6(7) ?
C60 C61 C62 C57 . . . . 56.4(11) ?
C300 P1 C205 C204 . . . . -60.1(13) ?
C45 P1 C205 C204 . . . . 53.7(15) ?
C57 P1 C205 C204 . . . . 46.(7) ?
C51 P1 C205 C204 . . . . -51.9(13) ?
Ni2 P1 C205 C204 . . . . 178.8(11) ?
C300 P1 C205 C200 . . . . 71.3(17) ?
C45 P1 C205 C200 . . . . -174.9(13) ?
C57 P1 C205 C200 . . . . 178.(9) ?
C51 P1 C205 C200 . . . . 79.5(16) ?
Ni2 P1 C205 C200 . . . . -49.8(17) ?
C200 C205 C204 C203 . . . . 57.7(15) ?
P1 C205 C204 C203 . . . . -167.4(10) ?
C204 C205 C200 C201 . . . . -60.0(17) ?
P1 C205 C200 C201 . . . . 165.9(13) ?
C201 C202 C203 C204 . . . . 53.6(13) ?
C205 C204 C203 C202 . . . . -54.7(14) ?
C203 C202 C201 C200 . . . . -56.0(14) ?
C205 C200 C201 C202 . . . . 58.7(17) ?
C400 P2 C63 C66 . . . . -159.(18) ?
C75 P2 C63 C66 . . . . 155.3(10) ?
C69 P2 C63 C66 . . . . -95.3(11) ?
Ni1 P2 C63 C66 . . . . 34.4(13) ?
C400 P2 C63 C64 . . . . -25.(16) ?
C75 P2 C63 C64 . . . . -71.4(11) ?
C69 P2 C63 C64 . . . . 37.9(11) ?
Ni1 P2 C63 C64 . . . . 167.7(8) ?
C64 C63 C66 C67 . . . . 51.3(14) ?
P2 C63 C66 C67 . . . . -175.5(8) ?
C68 C67 C66 C63 . . . . -51.4(10) ?
C66 C63 C64 C65 . . . . -53.2(13) ?
P2 C63 C64 C65 . . . . 174.0(7) ?
C63 C64 C65 C68 . . . . 56.4(9) ?
C64 C65 C68 C67 . . . . -58.5(7) ?
C66 C67 C68 C65 . . . . 55.4(6) ?
C75 P2 C400 C401 . . . . -34.5(14) ?
C69 P2 C400 C401 . . . . 73.0(13) ?
C63 P2 C400 C401 . . . . -169.(18) ?
Ni1 P2 C400 C401 . . . . -155.6(11) ?
C75 P2 C400 C404 . . . . -163.7(9) ?
C69 P2 C400 C404 . . . . -56.3(12) ?
C63 P2 C400 C404 . . . . 62.(16) ?
Ni1 P2 C400 C404 . . . . 75.2(12) ?
C401 C400 C404 C403 . . . . 59.0(13) ?
P2 C400 C404 C403 . . . . -164.1(8) ?
C404 C400 C401 C402 . . . . -56.9(13) ?
P2 C400 C401 C402 . . . . 172.6(10) ?
C402 C405 C403 C404 . . . . 54.9(7) ?
C400 C404 C403 C405 . . . . -58.2(9) ?
C403 C405 C402 C401 . . . . -53.6(6) ?
C400 C401 C402 C405 . . . . 56.0(10) ?
C400 P2 C69 C70 . . . . -55.1(6) ?
C75 P2 C69 C70 . . . . 51.52(18) ?
C63 P2 C69 C70 . . . . -58.9(5) ?
Ni1 P2 C69 C70 . . . . 171.88(14) ?
C400 P2 C69 C74 . . . . 76.4(6) ?
C75 P2 C69 C74 . . . . -176.99(16) ?
C63 P2 C69 C74 . . . . 72.6(5) ?
Ni1 P2 C69 C74 . . . . -56.62(17) ?
C74 C69 C70 C71 . . . . 56.6(3) ?
P2 C69 C70 C71 . . . . -170.30(17) ?
C69 C70 C71 C72 . . . . -57.2(4) ?
C70 C71 C72 C73 . . . . 55.5(4) ?
C71 C72 C73 C74 . . . . -54.4(4) ?
C70 C69 C74 C73 . . . . -55.4(3) ?
P2 C69 C74 C73 . . . . 168.66(18) ?
C72 C73 C74 C69 . . . . 54.9(3) ?
C400 P2 C75 C80 . . . . -67.4(7) ?
C69 P2 C75 C80 . . . . 180.00(14) ?
C63 P2 C75 C80 . . . . -64.5(6) ?
Ni1 P2 C75 C80 . . . . 57.65(14) ?
C400 P2 C75 C76 . . . . 170.0(7) ?
C69 P2 C75 C76 . . . . 57.43(15) ?
C63 P2 C75 C76 . . . . 172.9(6) ?
Ni1 P2 C75 C76 . . . . -64.92(14) ?
C80 C75 C76 C77 . . . . 55.7(2) ?
P2 C75 C76 C77 . . . . 178.47(17) ?
C75 C76 C77 C78 . . . . -57.6(3) ?
C76 C77 C78 C79 . . . . 57.4(4) ?
C77 C78 C79 C80 . . . . -56.7(4) ?
C78 C79 C80 C75 . . . . 56.1(4) ?
C76 C75 C80 C79 . . . . -55.2(3) ?
P2 C75 C80 C79 . . . . -179.03(19) ?
C16 C17 C29 C43 . . . . 174.0(2) ?
C18 C17 C29 C43 . . . . -9.2(3) ?
C16 C17 C29 C81 . . . . 52.8(3) ?
C18 C17 C29 C81 . . . . -130.4(3) ?
C16 C17 C29 C44 . . . . -65.0(3) ?
C18 C17 C29 C44 . . . . 111.9(3) ?

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive, Photo-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1042649'
_audit_update_record             
;
2015-06-16 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H78 Ni2 P2 S2, 0.5(C6 H14)'
_chemical_formula_sum            'C83 H85 Ni2 P2 S2'
_chemical_formula_weight         1325.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   11.9127(3)
_cell_length_b                   21.1860(5)
_cell_length_c                   28.2328(7)
_cell_angle_alpha                77.6250(10)
_cell_angle_beta                 86.1850(10)
_cell_angle_gamma                86.3060(10)
_cell_volume                     6935.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      3.1910
_cell_measurement_theta_max      27.9535

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.262
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            275458
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.985
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30564
_reflns_number_gt                26963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 v2014/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows 2013.1 (Farrugia, 2012)'
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+5.1441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30564
_refine_ls_number_parameters     1549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.33588(2) 0.20837(2) 0.11831(2) 0.01474(5) Uani 1 1 d . . . . .
Ni2 Ni 0.30902(2) 0.13173(2) 0.06998(2) 0.01465(5) Uani 1 1 d . . . . .
Ni3 Ni 0.67984(2) 0.36869(2) 0.42627(2) 0.01311(5) Uani 1 1 d . . . . .
Ni4 Ni 0.63352(2) 0.30160(2) 0.37313(2) 0.01383(5) Uani 1 1 d . . . . .
S1 S 0.32729(3) 0.23521(2) 0.03765(2) 0.01429(7) Uani 1 1 d . . . . .
S2 S 0.25021(3) 0.11631(2) 0.14769(2) 0.01395(7) Uani 1 1 d . . . . .
S3 S 0.64981(3) 0.26471(2) 0.45319(2) 0.01383(7) Uani 1 1 d . . . . .
S4 S 0.72979(3) 0.39055(2) 0.34766(2) 0.01356(7) Uani 1 1 d . . . . .
P1 P 0.29222(3) 0.29206(2) 0.14911(2) 0.01397(8) Uani 1 1 d . . . . .
P2 P 0.21589(3) 0.07173(2) 0.03596(2) 0.01496(8) Uani 1 1 d . . . . .
P3 P 0.77848(3) 0.42535(2) 0.46111(2) 0.01383(8) Uani 1 1 d . . . . .
P4 P 0.67659(3) 0.22114(2) 0.33849(2) 0.01403(8) Uani 1 1 d . . . . .
C1 C 0.17243(13) 0.34072(7) 0.12043(5) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.15641(14) 0.40702(8) 0.11901(6) 0.0222(3) Uani 1 1 d . . . . .
H2 H 0.2093 0.4285 0.1328 0.027 Uiso 1 1 calc R U . . .
C3 C 0.06349(15) 0.44163(8) 0.09746(7) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.0525 0.4865 0.0971 0.032 Uiso 1 1 calc R U . . .
C4 C -0.01324(16) 0.41122(9) 0.07650(7) 0.0291(4) Uani 1 1 d . . . . .
H4 H -0.0764 0.4351 0.0615 0.035 Uiso 1 1 calc R U . . .
C5 C 0.00267(16) 0.34545(9) 0.07753(7) 0.0316(4) Uani 1 1 d . . . . .
H5 H -0.0499 0.3244 0.0632 0.038 Uiso 1 1 calc R U . . .
C6 C 0.09474(15) 0.31033(8) 0.09929(7) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.1049 0.2653 0.0998 0.029 Uiso 1 1 calc R U . . .
C7 C 0.39594(13) 0.35414(7) 0.14405(6) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.45467(14) 0.37283(8) 0.09921(6) 0.0210(3) Uani 1 1 d . . . . .
H8 H 0.4433 0.3516 0.0736 0.025 Uiso 1 1 calc R U . . .
C9 C 0.52959(16) 0.42220(8) 0.09173(7) 0.0262(4) Uani 1 1 d . . . . .
H9 H 0.5686 0.4348 0.0610 0.031 Uiso 1 1 calc R U . . .
C10 C 0.54755(15) 0.45320(8) 0.12922(7) 0.0268(4) Uani 1 1 d . . . . .
H10 H 0.5983 0.4871 0.1240 0.032 Uiso 1 1 calc R U . . .
C11 C 0.49119(15) 0.43438(8) 0.17398(7) 0.0242(3) Uani 1 1 d . . . . .
H11 H 0.5042 0.4550 0.1997 0.029 Uiso 1 1 calc R U . . .
C12 C 0.41529(14) 0.38516(8) 0.18156(6) 0.0194(3) Uani 1 1 d . . . . .
H12 H 0.3766 0.3727 0.2124 0.023 Uiso 1 1 calc R U . . .
C13 C 0.24888(13) 0.27647(7) 0.21361(5) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.14235(14) 0.29428(8) 0.23145(6) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.0878 0.3153 0.2095 0.027 Uiso 1 1 calc R U . . .
C15 C 0.11528(16) 0.28144(10) 0.28127(7) 0.0302(4) Uani 1 1 d . . . . .
H15 H 0.0427 0.2940 0.2932 0.036 Uiso 1 1 calc R U . . .
C16 C 0.19440(17) 0.25029(9) 0.31336(6) 0.0286(4) Uani 1 1 d . . . . .
H16 H 0.1765 0.2422 0.3473 0.034 Uiso 1 1 calc R U . . .
C17 C 0.29967(15) 0.23089(8) 0.29583(6) 0.0221(3) Uani 1 1 d . . . . .
H17 H 0.3533 0.2088 0.3178 0.027 Uiso 1 1 calc R U . . .
C18 C 0.32689(14) 0.24365(8) 0.24639(6) 0.0183(3) Uani 1 1 d . . . . .
H18 H 0.3990 0.2300 0.2346 0.022 Uiso 1 1 calc R U . . .
C19 C 0.07011(13) 0.08523(8) 0.05792(5) 0.0172(3) Uani 1 1 d . . . . .
C20 C -0.00033(14) 0.03594(8) 0.07914(6) 0.0214(3) Uani 1 1 d . . . . .
H20 H 0.0238 -0.0078 0.0797 0.026 Uiso 1 1 calc R U . . .
C21 C -0.10634(15) 0.05021(9) 0.09967(7) 0.0266(4) Uani 1 1 d . . . . .
H21 H -0.1537 0.0161 0.1141 0.032 Uiso 1 1 calc R U . . .
C22 C -0.14287(15) 0.11366(9) 0.09910(7) 0.0270(4) Uani 1 1 d . . . . .
H22 H -0.2148 0.1232 0.1133 0.032 Uiso 1 1 calc R U . . .
C23 C -0.07324(15) 0.16340(9) 0.07746(7) 0.0259(4) Uani 1 1 d . . . . .
H23 H -0.0984 0.2071 0.0765 0.031 Uiso 1 1 calc R U . . .
C24 C 0.03221(14) 0.14953(8) 0.05744(6) 0.0217(3) Uani 1 1 d . . . . .
H24 H 0.0795 0.1838 0.0432 0.026 Uiso 1 1 calc R U . . .
C25 C 0.20935(14) 0.08834(7) -0.03029(6) 0.0179(3) Uani 1 1 d . . . . .
C26 C 0.30255(15) 0.06957(8) -0.05793(6) 0.0221(3) Uani 1 1 d . . . . .
H26 H 0.3658 0.0471 -0.0420 0.027 Uiso 1 1 calc R U . . .
C27 C 0.30360(16) 0.08347(8) -0.10840(6) 0.0250(4) Uani 1 1 d . . . . .
H27 H 0.3669 0.0700 -0.1268 0.030 Uiso 1 1 calc R U . . .
C28 C 0.21196(16) 0.11715(8) -0.13194(6) 0.0254(4) Uani 1 1 d . . . . .
H28 H 0.2128 0.1271 -0.1664 0.030 Uiso 1 1 calc R U . . .
C29 C 0.11971(16) 0.13610(9) -0.10499(6) 0.0272(4) Uani 1 1 d . . . . .
H29 H 0.0571 0.1590 -0.1211 0.033 Uiso 1 1 calc R U . . .
C30 C 0.11791(15) 0.12183(8) -0.05435(6) 0.0233(3) Uani 1 1 d . . . . .
H30 H 0.0540 0.1350 -0.0362 0.028 Uiso 1 1 calc R U . . .
C31 C 0.24462(13) -0.01597(7) 0.04929(6) 0.0167(3) Uani 1 1 d . . . . .
C32 C 0.19395(15) -0.05695(8) 0.02527(6) 0.0218(3) Uani 1 1 d . . . . .
H32 H 0.1412 -0.0394 0.0015 0.026 Uiso 1 1 calc R U . . .
C33 C 0.22022(16) -0.12323(8) 0.03591(6) 0.0250(4) Uani 1 1 d . . . . .
H33 H 0.1844 -0.1508 0.0198 0.030 Uiso 1 1 calc R U . . .
C34 C 0.29829(16) -0.14921(8) 0.06990(7) 0.0270(4) Uani 1 1 d . . . . .
H34 H 0.3171 -0.1944 0.0767 0.032 Uiso 1 1 calc R U . . .
C35 C 0.34897(16) -0.10896(9) 0.09408(7) 0.0294(4) Uani 1 1 d . . . . .
H35 H 0.4023 -0.1267 0.1176 0.035 Uiso 1 1 calc R U . . .
C36 C 0.32196(14) -0.04259(8) 0.08401(6) 0.0226(3) Uani 1 1 d . . . . .
H36 H 0.3564 -0.0154 0.1009 0.027 Uiso 1 1 calc R U . . .
C37 C 0.45629(12) 0.26630(7) 0.00853(5) 0.0140(3) Uani 1 1 d . . . . .
C38 C 0.56208(13) 0.24517(7) 0.02771(5) 0.0155(3) Uani 1 1 d . . . . .
C39 C 0.65843(13) 0.27627(7) 0.00791(5) 0.0168(3) Uani 1 1 d . . . . .
H39 H 0.7286 0.2617 0.0216 0.020 Uiso 1 1 calc R U . . .
C40 C 0.65497(13) 0.32876(7) -0.03191(5) 0.0165(3) Uani 1 1 d . . . . .
C41 C 0.55108(13) 0.34714(7) -0.05175(5) 0.0161(3) Uani 1 1 d . . . . .
H41 H 0.5470 0.3819 -0.0792 0.019 Uiso 1 1 calc R U . . .
C42 C 0.45189(13) 0.31634(7) -0.03278(5) 0.0147(3) Uani 1 1 d . . . . .
C43 C 0.34724(13) 0.33466(7) -0.06021(5) 0.0151(3) Uani 1 1 d . . . . .
C44 C 0.28264(14) 0.39162(8) -0.05851(6) 0.0197(3) Uani 1 1 d . . . . .
C45 C 0.30593(17) 0.43272(9) -0.02303(7) 0.0295(4) Uani 1 1 d . . . . .
H45A H 0.2527 0.4705 -0.0270 0.044 Uiso 1 1 calc R U . . .
H45B H 0.3831 0.4472 -0.0293 0.044 Uiso 1 1 calc R U . . .
H45C H 0.2972 0.4072 0.0102 0.044 Uiso 1 1 calc R U . . .
C46 C 0.19321(14) 0.40940(8) -0.08903(6) 0.0241(3) Uani 1 1 d . . . . .
H46 H 0.1508 0.4488 -0.0884 0.029 Uiso 1 1 calc R U . . .
C47 C 0.16442(14) 0.37112(9) -0.12024(6) 0.0233(3) Uani 1 1 d . . . . .
C48 C 0.22650(14) 0.31328(8) -0.11970(6) 0.0213(3) Uani 1 1 d . . . . .
H48 H 0.2060 0.2856 -0.1398 0.026 Uiso 1 1 calc R U . . .
C49 C 0.31810(13) 0.29451(7) -0.09063(6) 0.0176(3) Uani 1 1 d . . . . .
C50 C 0.38547(15) 0.23254(8) -0.09257(6) 0.0227(3) Uani 1 1 d . . . . .
H50A H 0.4462 0.2268 -0.0700 0.034 Uiso 1 1 calc R U . . .
H50B H 0.4178 0.2343 -0.1256 0.034 Uiso 1 1 calc R U . . .
H50C H 0.3363 0.1961 -0.0833 0.034 Uiso 1 1 calc R U . . .
C51 C 0.06966(15) 0.39161(11) -0.15407(7) 0.0327(4) Uani 1 1 d . . . . .
H51A H 0.0355 0.4334 -0.1495 0.049 Uiso 1 1 calc R U . . .
H51B H 0.0126 0.3590 -0.1469 0.049 Uiso 1 1 calc R U . . .
H51C H 0.0993 0.3957 -0.1877 0.049 Uiso 1 1 calc R U . . .
C52 C 0.76175(14) 0.36556(8) -0.05040(6) 0.0205(3) Uani 1 1 d . . . . .
C53 C 0.75293(15) 0.40508(9) -0.10231(6) 0.0260(4) Uani 1 1 d . . . . .
H53A H 0.6865 0.4351 -0.1038 0.039 Uiso 1 1 calc R U . . .
H53B H 0.7460 0.3758 -0.1244 0.039 Uiso 1 1 calc R U . . .
H53C H 0.8207 0.4296 -0.1119 0.039 Uiso 1 1 calc R U . . .
C54 C 0.77557(18) 0.41221(10) -0.01651(7) 0.0353(5) Uani 1 1 d . . . . .
H54A H 0.7089 0.4419 -0.0172 0.053 Uiso 1 1 calc R U . . .
H54B H 0.8426 0.4370 -0.0274 0.053 Uiso 1 1 calc R U . . .
H54C H 0.7841 0.3874 0.0167 0.053 Uiso 1 1 calc R U . . .
C55 C 0.86624(15) 0.31921(10) -0.04918(7) 0.0336(4) Uani 1 1 d . . . . .
H55A H 0.8733 0.2934 -0.0162 0.050 Uiso 1 1 calc R U . . .
H55B H 0.9335 0.3442 -0.0590 0.050 Uiso 1 1 calc R U . . .
H55C H 0.8588 0.2904 -0.0716 0.050 Uiso 1 1 calc R U . . .
C56 C 0.56390(12) 0.18902(7) 0.06932(5) 0.0157(3) Uani 1 1 d . . . . .
C57 C 0.56135(14) 0.12694(8) 0.06101(6) 0.0206(3) Uani 1 1 d . . . . .
H57 H 0.5791 0.1192 0.0294 0.025 Uiso 1 1 calc R U . . .
C58 C 0.53264(14) 0.07574(8) 0.09919(6) 0.0196(3) Uani 1 1 d . . . . .
H58 H 0.5319 0.0332 0.0935 0.024 Uiso 1 1 calc R U . . .
C59 C 0.50516(12) 0.08667(7) 0.14540(5) 0.0151(3) Uani 1 1 d . . . . .
C60 C 0.44130(13) 0.03923(7) 0.18192(5) 0.0146(3) Uani 1 1 d . . . . .
C61 C 0.32359(13) 0.05095(7) 0.18661(5) 0.0142(3) Uani 1 1 d . . . . .
C62 C 0.26117(13) 0.00736(7) 0.22153(5) 0.0155(3) Uani 1 1 d . . . . .
C63 C 0.13547(13) 0.01375(7) 0.22988(5) 0.0158(3) Uani 1 1 d . . . . .
C64 C 0.06751(14) -0.02731(8) 0.21275(6) 0.0215(3) Uani 1 1 d . . . . .
C65 C -0.04813(15) -0.02454(9) 0.22364(7) 0.0278(4) Uani 1 1 d . . . . .
H65 H -0.0942 -0.0518 0.2116 0.033 Uiso 1 1 calc R U . . .
C66 C -0.09793(15) 0.01714(9) 0.25176(7) 0.0288(4) Uani 1 1 d . . . . .
C67 C -0.02910(14) 0.05692(8) 0.26867(7) 0.0243(3) Uani 1 1 d . . . . .
H67 H -0.0619 0.0852 0.2883 0.029 Uiso 1 1 calc R U . . .
C68 C 0.08691(14) 0.05668(8) 0.25775(6) 0.0190(3) Uani 1 1 d . . . . .
C69 C 0.15653(15) 0.10186(9) 0.27615(7) 0.0266(4) Uani 1 1 d . . . . .
H69A H 0.2356 0.0957 0.2654 0.040 Uiso 1 1 calc R U . . .
H69B H 0.1495 0.0928 0.3117 0.040 Uiso 1 1 calc R U . . .
H69C H 0.1299 0.1466 0.2634 0.040 Uiso 1 1 calc R U . . .
C70 C -0.22353(17) 0.01980(13) 0.26307(11) 0.0504(6) Uani 1 1 d . . . . .
H70A H -0.2582 -0.0114 0.2483 0.076 Uiso 1 1 calc R U . . .
H70B H -0.2551 0.0635 0.2499 0.076 Uiso 1 1 calc R U . . .
H70C H -0.2389 0.0091 0.2983 0.076 Uiso 1 1 calc R U . . .
C71 C 0.11782(17) -0.07378(10) 0.18260(7) 0.0314(4) Uani 1 1 d . . . . .
H71A H 0.1995 -0.0697 0.1783 0.047 Uiso 1 1 calc R U . . .
H71B H 0.0849 -0.0638 0.1508 0.047 Uiso 1 1 calc R U . . .
H71C H 0.1017 -0.1181 0.1991 0.047 Uiso 1 1 calc R U . . .
C72 C 0.31715(13) -0.04642(7) 0.24952(6) 0.0173(3) Uani 1 1 d . . . . .
H72 H 0.2746 -0.0748 0.2737 0.021 Uiso 1 1 calc R U . . .
C73 C 0.43239(13) -0.06043(7) 0.24355(5) 0.0157(3) Uani 1 1 d . . . . .
C74 C 0.48836(14) -0.12116(7) 0.27463(6) 0.0186(3) Uani 1 1 d . . . . .
C75 C 0.50943(16) -0.10727(8) 0.32439(6) 0.0250(4) Uani 1 1 d . . . . .
H75A H 0.5585 -0.0708 0.3200 0.038 Uiso 1 1 calc R U . . .
H75B H 0.5458 -0.1457 0.3445 0.038 Uiso 1 1 calc R U . . .
H75C H 0.4375 -0.0965 0.3405 0.038 Uiso 1 1 calc R U . . .
C76 C 0.41133(15) -0.17846(8) 0.28176(7) 0.0242(3) Uani 1 1 d . . . . .
H76A H 0.3976 -0.1875 0.2501 0.036 Uiso 1 1 calc R U . . .
H76B H 0.3395 -0.1676 0.2979 0.036 Uiso 1 1 calc R U . . .
H76C H 0.4478 -0.2168 0.3019 0.036 Uiso 1 1 calc R U . . .
C77 C 0.60103(15) -0.14072(8) 0.25058(7) 0.0281(4) Uani 1 1 d . . . . .
H77A H 0.5881 -0.1496 0.2188 0.042 Uiso 1 1 calc R U . . .
H77B H 0.6345 -0.1796 0.2712 0.042 Uiso 1 1 calc R U . . .
H77C H 0.6524 -0.1054 0.2464 0.042 Uiso 1 1 calc R U . . .
C78 C 0.49342(13) -0.01593(7) 0.20931(5) 0.0155(3) Uani 1 1 d . . . . .
H78 H 0.5724 -0.0236 0.2047 0.019 Uiso 1 1 calc R U . . .
C79 C 0.51855(14) 0.14812(8) 0.15459(6) 0.0192(3) Uani 1 1 d . . . . .
H79 H 0.5073 0.1550 0.1868 0.023 Uiso 1 1 calc R U . . .
C80 C 0.54826(13) 0.19922(8) 0.11667(6) 0.0179(3) Uani 1 1 d . . . . .
H80 H 0.5578 0.2408 0.1230 0.021 Uiso 1 1 calc R U . . .
C81 C 0.79208(13) 0.40512(7) 0.52700(5) 0.0167(3) Uani 1 1 d . . . . .
C82 C 0.88878(15) 0.37510(9) 0.54839(6) 0.0239(3) Uani 1 1 d . . . . .
H82 H 0.9525 0.3658 0.5285 0.029 Uiso 1 1 calc R U . . .
C83 C 0.89308(16) 0.35856(10) 0.59884(6) 0.0288(4) Uani 1 1 d . . . . .
H83 H 0.9595 0.3379 0.6131 0.035 Uiso 1 1 calc R U . . .
C84 C 0.80087(16) 0.37219(9) 0.62819(6) 0.0260(4) Uani 1 1 d . . . . .
H84 H 0.8039 0.3609 0.6625 0.031 Uiso 1 1 calc R U . . .
C85 C 0.70401(16) 0.40242(8) 0.60727(6) 0.0250(4) Uani 1 1 d . . . . .
H85 H 0.6409 0.4122 0.6273 0.030 Uiso 1 1 calc R U . . .
C86 C 0.69914(15) 0.41837(8) 0.55703(6) 0.0214(3) Uani 1 1 d . . . . .
H86 H 0.6321 0.4385 0.5429 0.026 Uiso 1 1 calc R U . . .
C87 C 0.92353(13) 0.41568(7) 0.43674(5) 0.0157(3) Uani 1 1 d . . . . .
C88 C 0.99468(14) 0.46615(8) 0.42068(6) 0.0203(3) Uani 1 1 d . . . . .
H88 H 0.9703 0.5087 0.4238 0.024 Uiso 1 1 calc R U . . .
C89 C 1.10189(14) 0.45478(9) 0.39995(6) 0.0248(3) Uani 1 1 d . . . . .
H89 H 1.1500 0.4897 0.3891 0.030 Uiso 1 1 calc R U . . .
C90 C 1.13830(14) 0.39322(9) 0.39516(6) 0.0257(4) Uani 1 1 d . . . . .
H90 H 1.2108 0.3857 0.3807 0.031 Uiso 1 1 calc R U . . .
C91 C 1.06810(15) 0.34221(9) 0.41170(7) 0.0271(4) Uani 1 1 d . . . . .
H91 H 1.0934 0.2996 0.4091 0.033 Uiso 1 1 calc R U . . .
C92 C 0.96123(14) 0.35320(8) 0.43208(6) 0.0219(3) Uani 1 1 d . . . . .
H92 H 0.9134 0.3182 0.4429 0.026 Uiso 1 1 calc R U . . .
C93 C 0.74697(13) 0.51262(7) 0.45088(5) 0.0157(3) Uani 1 1 d . . . . .
C94 C 0.66701(14) 0.54040(8) 0.41777(6) 0.0206(3) Uani 1 1 d . . . . .
H94 H 0.6301 0.5139 0.4011 0.025 Uiso 1 1 calc R U . . .
C95 C 0.64061(15) 0.60694(9) 0.40890(7) 0.0258(4) Uani 1 1 d . . . . .
H95 H 0.5851 0.6254 0.3866 0.031 Uiso 1 1 calc R U . . .
C96 C 0.69533(15) 0.64598(8) 0.43252(6) 0.0249(4) Uani 1 1 d . . . . .
H96 H 0.6777 0.6913 0.4264 0.030 Uiso 1 1 calc R U . . .
C97 C 0.77603(15) 0.61882(8) 0.46522(6) 0.0230(3) Uani 1 1 d . . . . .
H97 H 0.8143 0.6457 0.4811 0.028 Uiso 1 1 calc R U . . .
C98 C 0.80111(14) 0.55249(8) 0.47486(6) 0.0198(3) Uani 1 1 d . . . . .
H98 H 0.8552 0.5341 0.4978 0.024 Uiso 1 1 calc R U . . .
C99 C 0.46129(13) 0.36273(7) 0.34163(5) 0.0161(3) Uani 1 1 d . . . . .
H99 H 0.4728 0.3569 0.3092 0.019 Uiso 1 1 calc R U . . .
C100 C 0.42995(12) 0.31103(7) 0.37888(5) 0.0154(3) Uani 1 1 d . . . . .
H100 H 0.4195 0.2700 0.3718 0.018 Uiso 1 1 calc R U . . .
C101 C 0.41398(12) 0.31993(7) 0.42675(5) 0.0142(3) Uani 1 1 d . . . . .
C102 C 0.41407(13) 0.26255(7) 0.46741(5) 0.0149(3) Uani 1 1 d . . . . .
C103 C 0.52018(13) 0.23643(7) 0.48378(5) 0.0145(3) Uani 1 1 d . . . . .
C104 C 0.52285(13) 0.18399(7) 0.52349(5) 0.0152(3) Uani 1 1 d . . . . .
C105 C 0.42140(13) 0.15799(7) 0.54479(6) 0.0172(3) Uani 1 1 d . . . . .
H105 H 0.4245 0.1224 0.5717 0.021 Uiso 1 1 calc R U . . .
C106 C 0.31642(13) 0.18221(7) 0.52812(6) 0.0173(3) Uani 1 1 d . . . . .
C107 C 0.20635(14) 0.15162(8) 0.55014(6) 0.0213(3) Uani 1 1 d . . . . .
C108 C 0.11596(17) 0.20402(10) 0.55736(9) 0.0403(5) Uani 1 1 d . . . . .
H10A H 0.0464 0.1836 0.5714 0.060 Uiso 1 1 calc R U . . .
H10B H 0.1014 0.2326 0.5259 0.060 Uiso 1 1 calc R U . . .
H10C H 0.1422 0.2293 0.5793 0.060 Uiso 1 1 calc R U . . .
C109 C 0.16490(17) 0.11377(10) 0.51467(7) 0.0349(4) Uani 1 1 d . . . . .
H10D H 0.2220 0.0801 0.5097 0.052 Uiso 1 1 calc R U . . .
H10E H 0.1516 0.1433 0.4835 0.052 Uiso 1 1 calc R U . . .
H10F H 0.0946 0.0937 0.5281 0.052 Uiso 1 1 calc R U . . .
C110 C 0.22361(16) 0.10500(11) 0.59894(7) 0.0359(5) Uani 1 1 d . . . . .
H11A H 0.2814 0.0713 0.5946 0.054 Uiso 1 1 calc R U . . .
H11B H 0.1526 0.0849 0.6112 0.054 Uiso 1 1 calc R U . . .
H11C H 0.2479 0.1289 0.6223 0.054 Uiso 1 1 calc R U . . .
C111 C 0.31539(13) 0.23532(7) 0.48877(5) 0.0161(3) Uani 1 1 d . . . . .
H111 H 0.2453 0.2531 0.4764 0.019 Uiso 1 1 calc R U . . .
C112 C 0.62894(13) 0.15455(7) 0.54651(6) 0.0173(3) Uani 1 1 d . . . . .
C113 C 0.67096(15) 0.09303(8) 0.54071(6) 0.0228(3) Uani 1 1 d . . . . .
C114 C 0.76192(15) 0.06373(9) 0.56721(7) 0.0281(4) Uani 1 1 d . . . . .
H114 H 0.7905 0.0221 0.5634 0.034 Uiso 1 1 calc R U . . .
C115 C 0.81206(14) 0.09344(9) 0.59901(7) 0.0288(4) Uani 1 1 d . . . . .
C116 C 0.90569(16) 0.05891(11) 0.62958(8) 0.0413(5) Uani 1 1 d . . . . .
H11D H 0.9306 0.0872 0.6497 0.062 Uiso 1 1 calc R U . . .
H11E H 0.9691 0.0479 0.6084 0.062 Uiso 1 1 calc R U . . .
H11F H 0.8782 0.0192 0.6505 0.062 Uiso 1 1 calc R U . . .
C117 C 0.77184(14) 0.15523(9) 0.60285(6) 0.0263(4) Uani 1 1 d . . . . .
H117 H 0.8073 0.1768 0.6236 0.032 Uiso 1 1 calc R U . . .
C118 C 0.68074(14) 0.18654(8) 0.57712(6) 0.0205(3) Uani 1 1 d . . . . .
C119 C 0.63734(16) 0.25253(8) 0.58355(6) 0.0266(4) Uani 1 1 d . . . . .
H11G H 0.5737 0.2672 0.5629 0.040 Uiso 1 1 calc R U . . .
H11H H 0.6975 0.2830 0.5743 0.040 Uiso 1 1 calc R U . . .
H11I H 0.6125 0.2505 0.6176 0.040 Uiso 1 1 calc R U . . .
C120 C 0.61978(19) 0.05912(9) 0.50623(7) 0.0338(4) Uani 1 1 d . . . . .
H12A H 0.5572 0.0863 0.4907 0.051 Uiso 1 1 calc R U . . .
H12B H 0.5918 0.0178 0.5242 0.051 Uiso 1 1 calc R U . . .
H12C H 0.6770 0.0512 0.4813 0.051 Uiso 1 1 calc R U . . .
C121 C 0.41815(13) 0.38126(7) 0.43629(6) 0.0172(3) Uani 1 1 d . . . . .
H121 H 0.4011 0.3880 0.4683 0.021 Uiso 1 1 calc R U . . .
C122 C 0.44746(13) 0.43317(7) 0.39878(6) 0.0167(3) Uani 1 1 d . . . . .
H122 H 0.4480 0.4754 0.4052 0.020 Uiso 1 1 calc R U . . .
C123 C 0.47578(12) 0.42354(7) 0.35231(5) 0.0142(3) Uani 1 1 d . . . . .
C124 C 0.54056(13) 0.47163(7) 0.31704(5) 0.0144(3) Uani 1 1 d . . . . .
C125 C 0.48903(13) 0.52851(7) 0.29163(5) 0.0152(3) Uani 1 1 d . . . . .
H125 H 0.4101 0.5362 0.2964 0.018 Uiso 1 1 calc R U . . .
C126 C 0.55071(13) 0.57460(7) 0.25919(5) 0.0156(3) Uani 1 1 d . . . . .
C127 C 0.66615(13) 0.56085(7) 0.25285(5) 0.0171(3) Uani 1 1 d . . . . .
H127 H 0.7091 0.5906 0.2298 0.021 Uiso 1 1 calc R U . . .
C128 C 0.72144(13) 0.50528(7) 0.27886(5) 0.0154(3) Uani 1 1 d . . . . .
C129 C 0.65806(13) 0.45975(7) 0.31187(5) 0.0138(3) Uani 1 1 d . . . . .
C130 C 0.84683(13) 0.49787(7) 0.27081(5) 0.0161(3) Uani 1 1 d . . . . .
C131 C 0.91673(14) 0.53623(8) 0.28980(6) 0.0191(3) Uani 1 1 d . . . . .
C132 C 0.86921(16) 0.58318(9) 0.31995(7) 0.0295(4) Uani 1 1 d . . . . .
H13A H 0.7869 0.5817 0.3230 0.044 Uiso 1 1 calc R U . . .
H13B H 0.8902 0.6270 0.3042 0.044 Uiso 1 1 calc R U . . .
H13C H 0.8996 0.5714 0.3523 0.044 Uiso 1 1 calc R U . . .
C133 C 1.03313(14) 0.53029(9) 0.28069(6) 0.0241(3) Uani 1 1 d . . . . .
H133 H 1.0804 0.5559 0.2938 0.029 Uiso 1 1 calc R U . . .
C134 C 1.08151(14) 0.48807(9) 0.25301(7) 0.0261(4) Uani 1 1 d . . . . .
C135 C 1.20791(16) 0.48115(12) 0.24445(10) 0.0438(5) Uani 1 1 d . . . . .
H13D H 1.2440 0.5103 0.2608 0.066 Uiso 1 1 calc R U . . .
H13E H 1.2276 0.4923 0.2095 0.066 Uiso 1 1 calc R U . . .
H13F H 1.2341 0.4364 0.2575 0.066 Uiso 1 1 calc R U . . .
C136 C 1.01086(14) 0.45180(8) 0.23361(7) 0.0241(3) Uani 1 1 d . . . . .
H136 H 1.0431 0.4233 0.2140 0.029 Uiso 1 1 calc R U . . .
C137 C 0.89409(14) 0.45572(8) 0.24192(6) 0.0194(3) Uani 1 1 d . . . . .
C138 C 0.82204(16) 0.41551(9) 0.21991(7) 0.0297(4) Uani 1 1 d . . . . .
H13G H 0.7427 0.4240 0.2293 0.044 Uiso 1 1 calc R U . . .
H13H H 0.8430 0.3696 0.2316 0.044 Uiso 1 1 calc R U . . .
H13I H 0.8332 0.4267 0.1845 0.044 Uiso 1 1 calc R U . . .
C139 C 0.49494(14) 0.63637(7) 0.22977(6) 0.0185(3) Uani 1 1 d . . . . .
C140 C 0.37946(15) 0.65338(9) 0.25249(7) 0.0291(4) Uani 1 1 d . . . . .
H14A H 0.3468 0.6931 0.2326 0.044 Uiso 1 1 calc R U . . .
H14B H 0.3883 0.6600 0.2853 0.044 Uiso 1 1 calc R U . . .
H14C H 0.3295 0.6179 0.2541 0.044 Uiso 1 1 calc R U . . .
C141 C 0.48031(16) 0.62572(8) 0.17855(6) 0.0258(4) Uani 1 1 d . . . . .
H14D H 0.5539 0.6148 0.1639 0.039 Uiso 1 1 calc R U . . .
H14E H 0.4473 0.6653 0.1586 0.039 Uiso 1 1 calc R U . . .
H14F H 0.4303 0.5902 0.1804 0.039 Uiso 1 1 calc R U . . .
C142 C 0.56923(15) 0.69402(8) 0.22666(6) 0.0234(3) Uani 1 1 d . . . . .
H14G H 0.6438 0.6845 0.2122 0.035 Uiso 1 1 calc R U . . .
H14H H 0.5769 0.7015 0.2593 0.035 Uiso 1 1 calc R U . . .
H14I H 0.5343 0.7328 0.2064 0.035 Uiso 1 1 calc R U . . .
C143 C 0.72341(13) 0.23811(7) 0.27426(5) 0.0164(3) Uani 1 1 d . . . . .
C144 C 0.65044(13) 0.27550(7) 0.24120(6) 0.0178(3) Uani 1 1 d . . . . .
H144 H 0.5799 0.2917 0.2526 0.021 Uiso 1 1 calc R U . . .
C145 C 0.68041(15) 0.28910(8) 0.19180(6) 0.0212(3) Uani 1 1 d . . . . .
H145 H 0.6304 0.3145 0.1696 0.025 Uiso 1 1 calc R U . . .
C146 C 0.78330(16) 0.26561(9) 0.17492(6) 0.0266(4) Uani 1 1 d . . . . .
H146 H 0.8030 0.2741 0.1411 0.032 Uiso 1 1 calc R U . . .
C147 C 0.85750(16) 0.22965(10) 0.20741(7) 0.0313(4) Uani 1 1 d . . . . .
H147 H 0.9287 0.2143 0.1959 0.038 Uiso 1 1 calc R U . . .
C148 C 0.82743(15) 0.21616(9) 0.25683(6) 0.0247(3) Uani 1 1 d . . . . .
H148 H 0.8785 0.1916 0.2790 0.030 Uiso 1 1 calc R U . . .
C149 C 0.57182(13) 0.16042(7) 0.34171(6) 0.0160(3) Uani 1 1 d . . . . .
C150 C 0.55597(14) 0.12914(8) 0.30403(6) 0.0190(3) Uani 1 1 d . . . . .
H150 H 0.5981 0.1408 0.2740 0.023 Uiso 1 1 calc R U . . .
C151 C 0.47879(15) 0.08084(8) 0.31022(6) 0.0234(3) Uani 1 1 d . . . . .
H151 H 0.4680 0.0601 0.2843 0.028 Uiso 1 1 calc R U . . .
C152 C 0.41782(15) 0.06297(8) 0.35417(7) 0.0252(4) Uani 1 1 d . . . . .
H152 H 0.3664 0.0295 0.3586 0.030 Uiso 1 1 calc R U . . .
C153 C 0.43224(15) 0.09427(8) 0.39184(6) 0.0234(3) Uani 1 1 d . . . . .
H153 H 0.3901 0.0823 0.4219 0.028 Uiso 1 1 calc R U . . .
C154 C 0.50810(14) 0.14286(7) 0.38561(6) 0.0187(3) Uani 1 1 d . . . . .
H154 H 0.5169 0.1644 0.4113 0.022 Uiso 1 1 calc R U . . .
C155 C 0.79384(13) 0.17192(7) 0.36855(6) 0.0172(3) Uani 1 1 d . . . . .
C156 C 0.88224(15) 0.20377(8) 0.38156(7) 0.0249(4) Uani 1 1 d . . . . .
H156 H 0.8820 0.2497 0.3734 0.030 Uiso 1 1 calc R U . . .
C157 C 0.97046(16) 0.16863(9) 0.40641(8) 0.0322(4) Uani 1 1 d . . . . .
H157 H 1.0308 0.1906 0.4148 0.039 Uiso 1 1 calc R U . . .
C158 C 0.97117(16) 0.10164(9) 0.41907(7) 0.0309(4) Uani 1 1 d . . . . .
H158 H 1.0318 0.0777 0.4360 0.037 Uiso 1 1 calc R U . . .
C159 C 0.88337(17) 0.06991(9) 0.40689(8) 0.0315(4) Uani 1 1 d . . . . .
H159 H 0.8830 0.0241 0.4160 0.038 Uiso 1 1 calc R U . . .
C160 C 0.79540(15) 0.10467(8) 0.38138(7) 0.0245(3) Uani 1 1 d . . . . .
H160 H 0.7359 0.0824 0.3727 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1568(4) . ?
Ni1 S2 2.2325(4) . ?
Ni1 S1 2.2334(4) . ?
Ni1 Ni2 2.3824(3) . ?
Ni2 P2 2.1483(4) . ?
Ni2 S1 2.2055(4) . ?
Ni2 S2 2.2201(4) . ?
Ni3 P3 2.1519(4) . ?
Ni3 S3 2.2152(4) . ?
Ni3 S4 2.2167(4) . ?
Ni3 Ni4 2.3877(3) . ?
Ni4 P4 2.1588(4) . ?
Ni4 S4 2.2297(4) . ?
Ni4 S3 2.2447(4) . ?
Ni4 C100 2.4179(15) . ?
Ni4 C99 2.4668(15) . ?
S1 C37 1.7893(15) . ?
S2 C61 1.7913(15) . ?
S3 C103 1.7914(15) . ?
S4 C129 1.7942(15) . ?
P1 C13 1.8252(15) . ?
P1 C1 1.8333(16) . ?
P1 C7 1.8392(16) . ?
P2 C31 1.8293(16) . ?
P2 C19 1.8305(16) . ?
P2 C25 1.8338(16) . ?
P3 C93 1.8272(16) . ?
P3 C87 1.8323(16) . ?
P3 C81 1.8330(16) . ?
P4 C143 1.8278(16) . ?
P4 C155 1.8302(16) . ?
P4 C149 1.8338(16) . ?
C1 C6 1.394(2) . ?
C1 C2 1.398(2) . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 C12 1.399(2) . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C13 C18 1.400(2) . ?
C14 C15 1.394(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C24 1.405(2) . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.394(2) . ?
C25 C26 1.400(2) . ?
C26 C27 1.391(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.394(2) . ?
C31 C32 1.397(2) . ?
C32 C33 1.391(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.399(2) . ?
C37 C38 1.413(2) . ?
C38 C39 1.385(2) . ?
C38 C56 1.482(2) . ?
C39 C40 1.402(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(2) . ?
C40 C52 1.537(2) . ?
C41 C42 1.405(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.497(2) . ?
C43 C44 1.397(2) . ?
C43 C49 1.404(2) . ?
C44 C46 1.397(2) . ?
C44 C45 1.510(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.391(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(2) . ?
C47 C51 1.509(2) . ?
C48 C49 1.395(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.503(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.531(2) . ?
C52 C55 1.533(3) . ?
C52 C54 1.538(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.387(2) . ?
C56 C80 1.398(2) . ?
C57 C58 1.398(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(2) . ?
C58 H58 0.9500 . ?
C59 C79 1.402(2) . ?
C59 C60 1.484(2) . ?
C60 C78 1.390(2) . ?
C60 C61 1.411(2) . ?
C61 C62 1.407(2) . ?
C62 C72 1.398(2) . ?
C62 C63 1.502(2) . ?
C63 C68 1.400(2) . ?
C63 C64 1.403(2) . ?
C64 C65 1.392(2) . ?
C64 C71 1.506(2) . ?
C65 C66 1.390(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(3) . ?
C66 C70 1.509(3) . ?
C67 C68 1.396(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.499(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.393(2) . ?
C72 H72 0.9500 . ?
C73 C78 1.398(2) . ?
C73 C74 1.534(2) . ?
C74 C75 1.535(2) . ?
C74 C77 1.537(2) . ?
C74 C76 1.540(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 0.9500 . ?
C79 C80 1.395(2) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.389(2) . ?
C81 C86 1.400(2) . ?
C82 C83 1.396(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.385(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.390(2) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.388(2) . ?
C87 C92 1.401(2) . ?
C88 C89 1.398(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.379(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.390(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.388(2) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.392(2) . ?
C93 C98 1.400(2) . ?
C94 C95 1.397(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.385(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.388(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.390(2) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C100 1.397(2) . ?
C99 C123 1.408(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.403(2) . ?
C100 H100 0.9500 . ?
C101 C121 1.387(2) . ?
C101 C102 1.482(2) . ?
C102 C111 1.387(2) . ?
C102 C103 1.413(2) . ?
C103 C104 1.400(2) . ?
C104 C105 1.404(2) . ?
C104 C112 1.497(2) . ?
C105 C106 1.393(2) . ?
C105 H105 0.9500 . ?
C106 C111 1.402(2) . ?
C106 C107 1.534(2) . ?
C107 C110 1.531(2) . ?
C107 C108 1.532(3) . ?
C107 C109 1.533(3) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H111 0.9500 . ?
C112 C118 1.401(2) . ?
C112 C113 1.405(2) . ?
C113 C114 1.393(2) . ?
C113 C120 1.507(3) . ?
C114 C115 1.386(3) . ?
C114 H114 0.9500 . ?
C115 C117 1.389(3) . ?
C115 C116 1.509(2) . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 C118 1.397(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.503(2) . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.398(2) . ?
C121 H121 0.9500 . ?
C122 C123 1.387(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.480(2) . ?
C124 C125 1.392(2) . ?
C124 C129 1.410(2) . ?
C125 C126 1.397(2) . ?
C125 H125 0.9500 . ?
C126 C127 1.395(2) . ?
C126 C139 1.529(2) . ?
C127 C128 1.398(2) . ?
C127 H127 0.9500 . ?
C128 C129 1.408(2) . ?
C128 C130 1.499(2) . ?
C130 C137 1.402(2) . ?
C130 C131 1.405(2) . ?
C131 C133 1.396(2) . ?
C131 C132 1.503(2) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 C134 1.384(3) . ?
C133 H133 0.9500 . ?
C134 C136 1.387(3) . ?
C134 C135 1.512(2) . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C136 C137 1.395(2) . ?
C136 H136 0.9500 . ?
C137 C138 1.497(2) . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C139 C141 1.533(2) . ?
C139 C140 1.534(2) . ?
C139 C142 1.538(2) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C148 1.392(2) . ?
C143 C144 1.399(2) . ?
C144 C145 1.390(2) . ?
C144 H144 0.9500 . ?
C145 C146 1.386(2) . ?
C145 H145 0.9500 . ?
C146 C147 1.387(3) . ?
C146 H146 0.9500 . ?
C147 C148 1.390(2) . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 C150 1.397(2) . ?
C149 C154 1.401(2) . ?
C150 C151 1.395(2) . ?
C150 H150 0.9500 . ?
C151 C152 1.387(3) . ?
C151 H151 0.9500 . ?
C152 C153 1.393(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.389(2) . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C155 C160 1.392(2) . ?
C155 C156 1.396(2) . ?
C156 C157 1.387(3) . ?
C156 H156 0.9500 . ?
C157 C158 1.387(3) . ?
C157 H157 0.9500 . ?
C158 C159 1.379(3) . ?
C158 H158 0.9500 . ?
C159 C160 1.390(2) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 S2 119.802(16) . . ?
P1 Ni1 S1 109.858(16) . . ?
S2 Ni1 S1 110.134(15) . . ?
P1 Ni1 Ni2 155.446(15) . . ?
S2 Ni1 Ni2 57.402(11) . . ?
S1 Ni1 Ni2 56.978(11) . . ?
P2 Ni2 S1 121.493(17) . . ?
P2 Ni2 S2 108.096(16) . . ?
S1 Ni2 S2 111.639(15) . . ?
P2 Ni2 Ni1 156.641(15) . . ?
S1 Ni2 Ni1 58.108(11) . . ?
S2 Ni2 Ni1 57.906(11) . . ?
P3 Ni3 S3 125.156(16) . . ?
P3 Ni3 S4 107.761(16) . . ?
S3 Ni3 S4 111.609(15) . . ?
P3 Ni3 Ni4 159.720(15) . . ?
S3 Ni3 Ni4 58.231(11) . . ?
S4 Ni3 Ni4 57.782(11) . . ?
P4 Ni4 S4 117.402(16) . . ?
P4 Ni4 S3 107.080(16) . . ?
S4 Ni4 S3 110.022(15) . . ?
P4 Ni4 Ni3 149.722(15) . . ?
S4 Ni4 Ni3 57.258(11) . . ?
S3 Ni4 Ni3 57.033(11) . . ?
P4 Ni4 C100 105.65(4) . . ?
S4 Ni4 C100 119.29(4) . . ?
S3 Ni4 C100 94.53(4) . . ?
Ni3 Ni4 C100 101.47(4) . . ?
P4 Ni4 C99 111.66(4) . . ?
S4 Ni4 C99 89.53(4) . . ?
S3 Ni4 C99 120.92(4) . . ?
Ni3 Ni4 C99 98.39(4) . . ?
C100 Ni4 C99 33.22(5) . . ?
C37 S1 Ni2 122.75(5) . . ?
C37 S1 Ni1 111.94(5) . . ?
Ni2 S1 Ni1 64.914(12) . . ?
C61 S2 Ni2 114.40(5) . . ?
C61 S2 Ni1 119.51(5) . . ?
Ni2 S2 Ni1 64.692(12) . . ?
C103 S3 Ni3 122.93(5) . . ?
C103 S3 Ni4 112.44(5) . . ?
Ni3 S3 Ni4 64.736(12) . . ?
C129 S4 Ni3 115.82(5) . . ?
C129 S4 Ni4 117.45(5) . . ?
Ni3 S4 Ni4 64.960(12) . . ?
C13 P1 C1 103.26(7) . . ?
C13 P1 C7 102.46(7) . . ?
C1 P1 C7 101.00(7) . . ?
C13 P1 Ni1 116.50(5) . . ?
C1 P1 Ni1 112.27(5) . . ?
C7 P1 Ni1 119.11(5) . . ?
C31 P2 C19 106.15(7) . . ?
C31 P2 C25 100.97(7) . . ?
C19 P2 C25 104.13(7) . . ?
C31 P2 Ni2 119.84(5) . . ?
C19 P2 Ni2 103.64(5) . . ?
C25 P2 Ni2 120.46(5) . . ?
C93 P3 C87 105.48(7) . . ?
C93 P3 C81 101.14(7) . . ?
C87 P3 C81 103.33(7) . . ?
C93 P3 Ni3 118.45(5) . . ?
C87 P3 Ni3 105.67(5) . . ?
C81 P3 Ni3 120.97(5) . . ?
C143 P4 C155 103.95(7) . . ?
C143 P4 C149 102.72(7) . . ?
C155 P4 C149 101.56(7) . . ?
C143 P4 Ni4 118.56(5) . . ?
C155 P4 Ni4 109.56(5) . . ?
C149 P4 Ni4 118.33(5) . . ?
C6 C1 C2 118.98(15) . . ?
C6 C1 P1 118.63(12) . . ?
C2 C1 P1 122.40(12) . . ?
C3 C2 C1 120.27(15) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.48(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.49(17) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.49(17) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.29(16) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 118.82(14) . . ?
C8 C7 P1 117.26(12) . . ?
C12 C7 P1 123.85(12) . . ?
C9 C8 C7 120.59(15) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.14(16) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.74(16) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.34(16) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.37(15) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 118.95(14) . . ?
C14 C13 P1 123.47(12) . . ?
C18 C13 P1 117.57(12) . . ?
C13 C14 C15 120.44(16) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.92(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.99(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.23(16) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.43(15) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 118.60(15) . . ?
C20 C19 P2 124.08(13) . . ?
C24 C19 P2 117.00(12) . . ?
C19 C20 C21 120.54(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.45(16) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.37(16) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.43(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.60(16) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 118.70(15) . . ?
C30 C25 P2 122.67(13) . . ?
C26 C25 P2 118.54(12) . . ?
C27 C26 C25 120.73(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 119.96(16) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.75(16) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.50(17) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.35(16) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C36 C31 C32 118.92(15) . . ?
C36 C31 P2 118.55(12) . . ?
C32 C31 P2 122.52(12) . . ?
C33 C32 C31 120.48(16) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.30(16) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.71(16) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.26(17) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.33(16) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 118.70(13) . . ?
C42 C37 S1 118.94(11) . . ?
C38 C37 S1 122.21(11) . . ?
C39 C38 C37 120.51(14) . . ?
C39 C38 C56 122.58(14) . . ?
C37 C38 C56 116.90(13) . . ?
C38 C39 C40 121.62(14) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C41 C40 C39 117.18(14) . . ?
C41 C40 C52 122.55(14) . . ?
C39 C40 C52 120.20(14) . . ?
C40 C41 C42 122.63(14) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C37 C42 C41 119.18(14) . . ?
C37 C42 C43 122.31(13) . . ?
C41 C42 C43 118.29(13) . . ?
C44 C43 C49 119.75(14) . . ?
C44 C43 C42 122.16(14) . . ?
C49 C43 C42 117.98(14) . . ?
C46 C44 C43 119.24(15) . . ?
C46 C44 C45 119.88(15) . . ?
C43 C44 C45 120.85(15) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C44 121.94(16) . . ?
C47 C46 H46 119.0 . . ?
C44 C46 H46 119.0 . . ?
C48 C47 C46 117.81(15) . . ?
C48 C47 C51 120.64(17) . . ?
C46 C47 C51 121.55(17) . . ?
C47 C48 C49 122.02(16) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C48 C49 C43 119.14(15) . . ?
C48 C49 C50 120.16(15) . . ?
C43 C49 C50 120.69(14) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C55 108.30(14) . . ?
C53 C52 C40 112.18(13) . . ?
C55 C52 C40 111.34(14) . . ?
C53 C52 C54 108.61(15) . . ?
C55 C52 C54 109.28(16) . . ?
C40 C52 C54 107.08(13) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C80 119.83(14) . . ?
C57 C56 C38 119.56(14) . . ?
C80 C56 C38 119.65(14) . . ?
C56 C57 C58 119.98(15) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.43(15) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C79 119.15(14) . . ?
C58 C59 C60 120.74(14) . . ?
C79 C59 C60 118.97(14) . . ?
C78 C60 C61 120.71(14) . . ?
C78 C60 C59 122.07(14) . . ?
C61 C60 C59 117.17(13) . . ?
C62 C61 C60 118.38(13) . . ?
C62 C61 S2 118.95(12) . . ?
C60 C61 S2 122.58(11) . . ?
C72 C62 C61 119.15(14) . . ?
C72 C62 C63 117.03(13) . . ?
C61 C62 C63 123.79(14) . . ?
C68 C63 C64 120.03(15) . . ?
C68 C63 C62 120.37(14) . . ?
C64 C63 C62 119.40(14) . . ?
C65 C64 C63 119.25(16) . . ?
C65 C64 C71 119.77(16) . . ?
C63 C64 C71 120.98(15) . . ?
C66 C65 C64 121.67(16) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C67 C66 C65 118.14(16) . . ?
C67 C66 C70 120.81(18) . . ?
C65 C66 C70 121.05(18) . . ?
C66 C67 C68 122.06(16) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C63 118.83(15) . . ?
C67 C68 C69 119.60(15) . . ?
C63 C68 C69 121.57(15) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71A 109.5 . . ?
C64 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C64 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C62 123.09(14) . . ?
C73 C72 H72 118.5 . . ?
C62 C72 H72 118.5 . . ?
C72 C73 C78 116.91(14) . . ?
C72 C73 C74 120.56(13) . . ?
C78 C73 C74 122.50(14) . . ?
C73 C74 C75 108.79(13) . . ?
C73 C74 C77 111.41(13) . . ?
C75 C74 C77 109.14(14) . . ?
C73 C74 C76 110.37(13) . . ?
C75 C74 C76 109.19(13) . . ?
C77 C74 C76 107.91(14) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C60 C78 C73 121.62(14) . . ?
C60 C78 H78 119.2 . . ?
C73 C78 H78 119.2 . . ?
C80 C79 C59 120.27(14) . . ?
C80 C79 H79 119.9 . . ?
C59 C79 H79 119.9 . . ?
C79 C80 C56 119.69(15) . . ?
C79 C80 H80 120.2 . . ?
C56 C80 H80 120.2 . . ?
C82 C81 C86 118.73(15) . . ?
C82 C81 P3 122.93(12) . . ?
C86 C81 P3 118.30(12) . . ?
C81 C82 C83 120.55(16) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C84 C83 C82 120.24(17) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 119.74(16) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 120.12(16) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 120.61(16) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
C88 C87 C92 118.89(15) . . ?
C88 C87 P3 124.41(12) . . ?
C92 C87 P3 116.62(12) . . ?
C87 C88 C89 120.46(16) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C90 C89 C88 120.40(16) . . ?
C90 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C89 C90 C91 119.54(16) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 H90 120.2 . . ?
C92 C91 C90 120.38(16) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C91 C92 C87 120.32(16) . . ?
C91 C92 H92 119.8 . . ?
C87 C92 H92 119.8 . . ?
C94 C93 C98 118.98(15) . . ?
C94 C93 P3 118.73(12) . . ?
C98 C93 P3 122.29(12) . . ?
C93 C94 C95 120.48(15) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C96 C95 C94 120.05(16) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C97 119.88(16) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 H96 120.1 . . ?
C96 C97 C98 120.30(16) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C97 C98 C93 120.29(16) . . ?
C97 C98 H98 119.9 . . ?
C93 C98 H98 119.9 . . ?
C100 C99 C123 119.79(14) . . ?
C100 C99 Ni4 71.47(9) . . ?
C123 C99 Ni4 101.24(10) . . ?
C100 C99 H99 120.1 . . ?
C123 C99 H99 120.1 . . ?
Ni4 C99 H99 97.0 . . ?
C99 C100 C101 119.76(14) . . ?
C99 C100 Ni4 75.31(9) . . ?
C101 C100 Ni4 99.00(10) . . ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
Ni4 C100 H100 95.6 . . ?
C121 C101 C100 119.98(14) . . ?
C121 C101 C102 119.78(14) . . ?
C100 C101 C102 119.26(13) . . ?
C111 C102 C103 120.94(14) . . ?
C111 C102 C101 122.22(14) . . ?
C103 C102 C101 116.84(13) . . ?
C104 C103 C102 118.19(14) . . ?
C104 C103 S3 119.41(12) . . ?
C102 C103 S3 122.28(11) . . ?
C103 C104 C105 119.52(14) . . ?
C103 C104 C112 123.64(14) . . ?
C105 C104 C112 116.80(13) . . ?
C106 C105 C104 122.80(14) . . ?
C106 C105 H105 118.6 . . ?
C104 C105 H105 118.6 . . ?
C105 C106 C111 116.83(14) . . ?
C105 C106 C107 122.45(14) . . ?
C111 C106 C107 120.69(14) . . ?
C110 C107 C108 109.04(16) . . ?
C110 C107 C109 108.69(15) . . ?
C108 C107 C109 108.63(16) . . ?
C110 C107 C106 111.66(14) . . ?
C108 C107 C106 110.62(14) . . ?
C109 C107 C106 108.13(14) . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C107 C109 H10D 109.5 . . ?
C107 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C102 C111 C106 121.67(14) . . ?
C102 C111 H111 119.2 . . ?
C106 C111 H111 119.2 . . ?
C118 C112 C113 120.17(15) . . ?
C118 C112 C104 119.33(14) . . ?
C113 C112 C104 120.30(15) . . ?
C114 C113 C112 118.83(17) . . ?
C114 C113 C120 120.17(16) . . ?
C112 C113 C120 121.00(15) . . ?
C115 C114 C113 122.04(17) . . ?
C115 C114 H114 119.0 . . ?
C113 C114 H114 119.0 . . ?
C114 C115 C117 118.16(16) . . ?
C114 C115 C116 120.91(19) . . ?
C117 C115 C116 120.90(19) . . ?
C115 C116 H11D 109.5 . . ?
C115 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C115 C117 C118 121.88(17) . . ?
C115 C117 H117 119.1 . . ?
C118 C117 H117 119.1 . . ?
C117 C118 C112 118.84(16) . . ?
C117 C118 C119 120.24(16) . . ?
C112 C118 C119 120.90(15) . . ?
C118 C119 H11G 109.5 . . ?
C118 C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C113 C120 H12A 109.5 . . ?
C113 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C113 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C101 C121 C122 119.86(14) . . ?
C101 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C123 C122 C121 120.53(14) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C122 C123 C99 119.39(14) . . ?
C122 C123 C124 120.39(14) . . ?
C99 C123 C124 119.18(13) . . ?
C125 C124 C129 120.62(14) . . ?
C125 C124 C123 121.57(14) . . ?
C129 C124 C123 117.72(13) . . ?
C124 C125 C126 121.53(14) . . ?
C124 C125 H125 119.2 . . ?
C126 C125 H125 119.2 . . ?
C127 C126 C125 117.17(14) . . ?
C127 C126 C139 120.55(13) . . ?
C125 C126 C139 122.23(14) . . ?
C126 C127 C128 122.91(14) . . ?
C126 C127 H127 118.5 . . ?
C128 C127 H127 118.5 . . ?
C127 C128 C129 119.06(14) . . ?
C127 C128 C130 117.81(13) . . ?
C129 C128 C130 123.12(14) . . ?
C128 C129 C124 118.61(13) . . ?
C128 C129 S4 119.11(11) . . ?
C124 C129 S4 122.23(11) . . ?
C137 C130 C131 119.92(14) . . ?
C137 C130 C128 120.16(14) . . ?
C131 C130 C128 119.81(14) . . ?
C133 C131 C130 119.16(15) . . ?
C133 C131 C132 119.25(15) . . ?
C130 C131 C132 121.59(15) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C134 C133 C131 121.75(16) . . ?
C134 C133 H133 119.1 . . ?
C131 C133 H133 119.1 . . ?
C133 C134 C136 118.18(16) . . ?
C133 C134 C135 121.04(17) . . ?
C136 C134 C135 120.78(17) . . ?
C134 C135 H13D 109.5 . . ?
C134 C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C134 C135 H13F 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C134 C136 C137 122.23(16) . . ?
C134 C136 H136 118.9 . . ?
C137 C136 H136 118.9 . . ?
C136 C137 C130 118.73(15) . . ?
C136 C137 C138 119.86(15) . . ?
C130 C137 C138 121.41(15) . . ?
C137 C138 H13G 109.5 . . ?
C137 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C137 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C126 C139 C141 108.00(13) . . ?
C126 C139 C140 112.16(13) . . ?
C141 C139 C140 109.14(15) . . ?
C126 C139 C142 110.36(13) . . ?
C141 C139 C142 109.51(13) . . ?
C140 C139 C142 107.63(14) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C148 C143 C144 118.75(15) . . ?
C148 C143 P4 123.48(13) . . ?
C144 C143 P4 117.77(12) . . ?
C145 C144 C143 120.47(15) . . ?
C145 C144 H144 119.8 . . ?
C143 C144 H144 119.8 . . ?
C146 C145 C144 120.04(16) . . ?
C146 C145 H145 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C146 C147 120.06(16) . . ?
C145 C146 H146 120.0 . . ?
C147 C146 H146 120.0 . . ?
C146 C147 C148 119.80(17) . . ?
C146 C147 H147 120.1 . . ?
C148 C147 H147 120.1 . . ?
C147 C148 C143 120.84(16) . . ?
C147 C148 H148 119.6 . . ?
C143 C148 H148 119.6 . . ?
C150 C149 C154 118.85(14) . . ?
C150 C149 P4 123.87(12) . . ?
C154 C149 P4 117.21(12) . . ?
C151 C150 C149 120.49(15) . . ?
C151 C150 H150 119.8 . . ?
C149 C150 H150 119.8 . . ?
C152 C151 C150 120.14(15) . . ?
C152 C151 H151 119.9 . . ?
C150 C151 H151 119.9 . . ?
C151 C152 C153 119.82(16) . . ?
C151 C152 H152 120.1 . . ?
C153 C152 H152 120.1 . . ?
C154 C153 C152 120.18(16) . . ?
C154 C153 H153 119.9 . . ?
C152 C153 H153 119.9 . . ?
C153 C154 C149 120.50(15) . . ?
C153 C154 H154 119.7 . . ?
C149 C154 H154 119.7 . . ?
C160 C155 C156 118.88(15) . . ?
C160 C155 P4 122.92(12) . . ?
C156 C155 P4 118.09(12) . . ?
C157 C156 C155 120.23(16) . . ?
C157 C156 H156 119.9 . . ?
C155 C156 H156 119.9 . . ?
C158 C157 C156 120.44(17) . . ?
C158 C157 H157 119.8 . . ?
C156 C157 H157 119.8 . . ?
C159 C158 C157 119.63(17) . . ?
C159 C158 H158 120.2 . . ?
C157 C158 H158 120.2 . . ?
C158 C159 C160 120.33(17) . . ?
C158 C159 H159 119.8 . . ?
C160 C159 H159 119.8 . . ?
C159 C160 C155 120.47(16) . . ?
C159 C160 H160 119.8 . . ?
C155 C160 H160 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C6 -99.98(14) . . . . ?
C7 P1 C1 C6 154.26(13) . . . . ?
Ni1 P1 C1 C6 26.30(15) . . . . ?
C13 P1 C1 C2 80.07(15) . . . . ?
C7 P1 C1 C2 -25.69(15) . . . . ?
Ni1 P1 C1 C2 -153.64(12) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
P1 C1 C2 C3 -179.10(14) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
P1 C1 C6 C5 179.59(15) . . . . ?
C13 P1 C7 C8 173.99(12) . . . . ?
C1 P1 C7 C8 -79.62(13) . . . . ?
Ni1 P1 C7 C8 43.75(14) . . . . ?
C13 P1 C7 C12 -8.85(15) . . . . ?
C1 P1 C7 C12 97.54(14) . . . . ?
Ni1 P1 C7 C12 -139.09(12) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
P1 C7 C8 C9 176.19(13) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C7 0.4(3) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
P1 C7 C12 C11 -176.46(13) . . . . ?
C1 P1 C13 C14 5.90(15) . . . . ?
C7 P1 C13 C14 110.54(14) . . . . ?
Ni1 P1 C13 C14 -117.63(13) . . . . ?
C1 P1 C13 C18 -175.48(12) . . . . ?
C7 P1 C13 C18 -70.84(13) . . . . ?
Ni1 P1 C13 C18 60.99(13) . . . . ?
C18 C13 C14 C15 2.1(2) . . . . ?
P1 C13 C14 C15 -179.33(14) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C14 C13 C18 C17 -2.0(2) . . . . ?
P1 C13 C18 C17 179.35(12) . . . . ?
C31 P2 C19 C20 -1.30(16) . . . . ?
C25 P2 C19 C20 104.79(14) . . . . ?
Ni2 P2 C19 C20 -128.41(13) . . . . ?
C31 P2 C19 C24 172.10(12) . . . . ?
C25 P2 C19 C24 -81.81(13) . . . . ?
Ni2 P2 C19 C24 44.99(13) . . . . ?
C24 C19 C20 C21 -0.2(2) . . . . ?
P2 C19 C20 C21 173.07(13) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C23 C24 C19 1.0(3) . . . . ?
C20 C19 C24 C23 -0.3(2) . . . . ?
P2 C19 C24 C23 -174.10(13) . . . . ?
C31 P2 C25 C30 126.51(14) . . . . ?
C19 P2 C25 C30 16.58(15) . . . . ?
Ni2 P2 C25 C30 -98.90(14) . . . . ?
C31 P2 C25 C26 -56.94(14) . . . . ?
C19 P2 C25 C26 -166.87(12) . . . . ?
Ni2 P2 C25 C26 77.65(13) . . . . ?
C30 C25 C26 C27 -0.6(2) . . . . ?
P2 C25 C26 C27 -177.31(13) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C26 C25 C30 C29 0.1(2) . . . . ?
P2 C25 C30 C29 176.67(13) . . . . ?
C28 C29 C30 C25 0.1(3) . . . . ?
C19 P2 C31 C36 -112.51(13) . . . . ?
C25 P2 C31 C36 139.13(13) . . . . ?
Ni2 P2 C31 C36 4.18(15) . . . . ?
C19 P2 C31 C32 68.94(15) . . . . ?
C25 P2 C31 C32 -39.42(15) . . . . ?
Ni2 P2 C31 C32 -174.38(12) . . . . ?
C36 C31 C32 C33 0.1(2) . . . . ?
P2 C31 C32 C33 178.63(13) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
P2 C31 C36 C35 -177.89(14) . . . . ?
Ni2 S1 C37 C42 142.75(10) . . . . ?
Ni1 S1 C37 C42 -143.77(11) . . . . ?
Ni2 S1 C37 C38 -41.73(14) . . . . ?
Ni1 S1 C37 C38 31.75(14) . . . . ?
C42 C37 C38 C39 4.2(2) . . . . ?
S1 C37 C38 C39 -171.32(12) . . . . ?
C42 C37 C38 C56 -175.78(14) . . . . ?
S1 C37 C38 C56 8.69(19) . . . . ?
C37 C38 C39 C40 -0.9(2) . . . . ?
C56 C38 C39 C40 179.09(14) . . . . ?
C38 C39 C40 C41 -1.9(2) . . . . ?
C38 C39 C40 C52 175.12(14) . . . . ?
C39 C40 C41 C42 1.5(2) . . . . ?
C52 C40 C41 C42 -175.50(14) . . . . ?
C38 C37 C42 C41 -4.6(2) . . . . ?
S1 C37 C42 C41 171.08(11) . . . . ?
C38 C37 C42 C43 169.97(14) . . . . ?
S1 C37 C42 C43 -14.4(2) . . . . ?
C40 C41 C42 C37 1.8(2) . . . . ?
C40 C41 C42 C43 -172.98(14) . . . . ?
C37 C42 C43 C44 107.47(18) . . . . ?
C41 C42 C43 C44 -77.91(19) . . . . ?
C37 C42 C43 C49 -76.26(19) . . . . ?
C41 C42 C43 C49 98.36(17) . . . . ?
C49 C43 C44 C46 -3.2(2) . . . . ?
C42 C43 C44 C46 172.99(14) . . . . ?
C49 C43 C44 C45 174.71(15) . . . . ?
C42 C43 C44 C45 -9.1(2) . . . . ?
C43 C44 C46 C47 1.8(2) . . . . ?
C45 C44 C46 C47 -176.15(16) . . . . ?
C44 C46 C47 C48 1.1(2) . . . . ?
C44 C46 C47 C51 -178.30(16) . . . . ?
C46 C47 C48 C49 -2.7(2) . . . . ?
C51 C47 C48 C49 176.75(15) . . . . ?
C47 C48 C49 C43 1.3(2) . . . . ?
C47 C48 C49 C50 -177.80(15) . . . . ?
C44 C43 C49 C48 1.7(2) . . . . ?
C42 C43 C49 C48 -174.63(14) . . . . ?
C44 C43 C49 C50 -179.19(14) . . . . ?
C42 C43 C49 C50 4.4(2) . . . . ?
C41 C40 C52 C53 -21.9(2) . . . . ?
C39 C40 C52 C53 161.22(15) . . . . ?
C41 C40 C52 C55 -143.44(16) . . . . ?
C39 C40 C52 C55 39.7(2) . . . . ?
C41 C40 C52 C54 97.17(18) . . . . ?
C39 C40 C52 C54 -79.72(19) . . . . ?
C39 C38 C56 C57 -100.25(19) . . . . ?
C37 C38 C56 C57 79.74(19) . . . . ?
C39 C38 C56 C80 90.92(19) . . . . ?
C37 C38 C56 C80 -89.08(18) . . . . ?
C80 C56 C57 C58 6.1(2) . . . . ?
C38 C56 C57 C58 -162.72(15) . . . . ?
C56 C57 C58 C59 0.8(3) . . . . ?
C57 C58 C59 C79 -7.0(2) . . . . ?
C57 C58 C59 C60 160.68(15) . . . . ?
C58 C59 C60 C78 81.57(19) . . . . ?
C79 C59 C60 C78 -110.71(17) . . . . ?
C58 C59 C60 C61 -96.04(18) . . . . ?
C79 C59 C60 C61 71.67(19) . . . . ?
C78 C60 C61 C62 3.4(2) . . . . ?
C59 C60 C61 C62 -178.91(13) . . . . ?
C78 C60 C61 S2 -173.00(11) . . . . ?
C59 C60 C61 S2 4.65(19) . . . . ?
Ni2 S2 C61 C62 -135.05(11) . . . . ?
Ni1 S2 C61 C62 151.37(10) . . . . ?
Ni2 S2 C61 C60 41.38(14) . . . . ?
Ni1 S2 C61 C60 -32.21(14) . . . . ?
C60 C61 C62 C72 -1.3(2) . . . . ?
S2 C61 C62 C72 175.28(11) . . . . ?
C60 C61 C62 C63 -179.30(14) . . . . ?
S2 C61 C62 C63 -2.7(2) . . . . ?
C72 C62 C63 C68 101.62(17) . . . . ?
C61 C62 C63 C68 -80.3(2) . . . . ?
C72 C62 C63 C64 -73.37(19) . . . . ?
C61 C62 C63 C64 104.67(18) . . . . ?
C68 C63 C64 C65 0.3(2) . . . . ?
C62 C63 C64 C65 175.27(15) . . . . ?
C68 C63 C64 C71 179.86(16) . . . . ?
C62 C63 C64 C71 -5.1(2) . . . . ?
C63 C64 C65 C66 -1.1(3) . . . . ?
C71 C64 C65 C66 179.33(18) . . . . ?
C64 C65 C66 C67 0.5(3) . . . . ?
C64 C65 C66 C70 179.7(2) . . . . ?
C65 C66 C67 C68 0.9(3) . . . . ?
C70 C66 C67 C68 -178.3(2) . . . . ?
C66 C67 C68 C63 -1.6(3) . . . . ?
C66 C67 C68 C69 178.62(17) . . . . ?
C64 C63 C68 C67 1.1(2) . . . . ?
C62 C63 C68 C67 -173.91(15) . . . . ?
C64 C63 C68 C69 -179.21(15) . . . . ?
C62 C63 C68 C69 5.8(2) . . . . ?
C61 C62 C72 C73 -2.1(2) . . . . ?
C63 C62 C72 C73 176.05(14) . . . . ?
C62 C72 C73 C78 3.2(2) . . . . ?
C62 C72 C73 C74 -178.53(14) . . . . ?
C72 C73 C74 C75 -80.66(18) . . . . ?
C78 C73 C74 C75 97.47(17) . . . . ?
C72 C73 C74 C77 158.98(15) . . . . ?
C78 C73 C74 C77 -22.9(2) . . . . ?
C72 C73 C74 C76 39.1(2) . . . . ?
C78 C73 C74 C76 -142.75(15) . . . . ?
C61 C60 C78 C73 -2.3(2) . . . . ?
C59 C60 C78 C73 -179.84(14) . . . . ?
C72 C73 C78 C60 -1.0(2) . . . . ?
C74 C73 C78 C60 -179.20(14) . . . . ?
C58 C59 C79 C80 6.4(2) . . . . ?
C60 C59 C79 C80 -161.55(15) . . . . ?
C59 C79 C80 C56 0.5(2) . . . . ?
C57 C56 C80 C79 -6.7(2) . . . . ?
C38 C56 C80 C79 162.10(15) . . . . ?
C93 P3 C81 C82 -122.47(14) . . . . ?
C87 P3 C81 C82 -13.43(15) . . . . ?
Ni3 P3 C81 C82 104.34(14) . . . . ?
C93 P3 C81 C86 60.03(14) . . . . ?
C87 P3 C81 C86 169.07(12) . . . . ?
Ni3 P3 C81 C86 -73.17(13) . . . . ?
C86 C81 C82 C83 -0.1(3) . . . . ?
P3 C81 C82 C83 -177.55(14) . . . . ?
C81 C82 C83 C84 -0.3(3) . . . . ?
C82 C83 C84 C85 0.0(3) . . . . ?
C83 C84 C85 C86 0.7(3) . . . . ?
C84 C85 C86 C81 -1.0(3) . . . . ?
C82 C81 C86 C85 0.7(2) . . . . ?
P3 C81 C86 C85 178.30(13) . . . . ?
C93 P3 C87 C88 7.96(15) . . . . ?
C81 P3 C87 C88 -97.81(14) . . . . ?
Ni3 P3 C87 C88 134.19(13) . . . . ?
C93 P3 C87 C92 -168.67(12) . . . . ?
C81 P3 C87 C92 85.57(13) . . . . ?
Ni3 P3 C87 C92 -42.44(13) . . . . ?
C92 C87 C88 C89 0.4(2) . . . . ?
P3 C87 C88 C89 -176.19(13) . . . . ?
C87 C88 C89 C90 0.0(3) . . . . ?
C88 C89 C90 C91 -0.8(3) . . . . ?
C89 C90 C91 C92 1.2(3) . . . . ?
C90 C91 C92 C87 -0.8(3) . . . . ?
C88 C87 C92 C91 0.0(2) . . . . ?
P3 C87 C92 C91 176.83(13) . . . . ?
C87 P3 C93 C94 112.57(13) . . . . ?
C81 P3 C93 C94 -140.07(13) . . . . ?
Ni3 P3 C93 C94 -5.38(14) . . . . ?
C87 P3 C93 C98 -66.88(14) . . . . ?
C81 P3 C93 C98 40.48(14) . . . . ?
Ni3 P3 C93 C98 175.17(11) . . . . ?
C98 C93 C94 C95 -0.5(2) . . . . ?
P3 C93 C94 C95 -179.95(13) . . . . ?
C93 C94 C95 C96 1.0(3) . . . . ?
C94 C95 C96 C97 -0.3(3) . . . . ?
C95 C96 C97 C98 -0.9(3) . . . . ?
C96 C97 C98 C93 1.4(2) . . . . ?
C94 C93 C98 C97 -0.7(2) . . . . ?
P3 C93 C98 C97 178.73(12) . . . . ?
C123 C99 C100 C101 -0.5(2) . . . . ?
Ni4 C99 C100 C101 92.08(13) . . . . ?
C123 C99 C100 Ni4 -92.58(13) . . . . ?
C99 C100 C101 C121 6.5(2) . . . . ?
Ni4 C100 C101 C121 84.64(14) . . . . ?
C99 C100 C101 C102 -162.18(14) . . . . ?
Ni4 C100 C101 C102 -84.02(13) . . . . ?
C121 C101 C102 C111 94.93(18) . . . . ?
C100 C101 C102 C111 -96.38(18) . . . . ?
C121 C101 C102 C103 -84.98(18) . . . . ?
C100 C101 C102 C103 83.71(18) . . . . ?
C111 C102 C103 C104 -2.6(2) . . . . ?
C101 C102 C103 C104 177.26(13) . . . . ?
C111 C102 C103 S3 173.28(12) . . . . ?
C101 C102 C103 S3 -6.81(19) . . . . ?
Ni3 S3 C103 C104 -140.39(10) . . . . ?
Ni4 S3 C103 C104 146.02(11) . . . . ?
Ni3 S3 C103 C102 43.73(14) . . . . ?
Ni4 S3 C103 C102 -29.86(14) . . . . ?
C102 C103 C104 C105 1.8(2) . . . . ?
S3 C103 C104 C105 -174.26(11) . . . . ?
C102 C103 C104 C112 -175.85(14) . . . . ?
S3 C103 C104 C112 8.1(2) . . . . ?
C103 C104 C105 C106 -0.1(2) . . . . ?
C112 C104 C105 C106 177.73(14) . . . . ?
C104 C105 C106 C111 -0.8(2) . . . . ?
C104 C105 C106 C107 177.22(15) . . . . ?
C105 C106 C107 C110 14.7(2) . . . . ?
C111 C106 C107 C110 -167.33(16) . . . . ?
C105 C106 C107 C108 136.33(18) . . . . ?
C111 C106 C107 C108 -45.7(2) . . . . ?
C105 C106 C107 C109 -104.83(18) . . . . ?
C111 C106 C107 C109 73.15(19) . . . . ?
C103 C102 C111 C106 1.8(2) . . . . ?
C101 C102 C111 C106 -178.11(14) . . . . ?
C105 C106 C111 C102 0.0(2) . . . . ?
C107 C106 C111 C102 -178.12(14) . . . . ?
C103 C104 C112 C118 76.4(2) . . . . ?
C105 C104 C112 C118 -101.28(17) . . . . ?
C103 C104 C112 C113 -108.79(18) . . . . ?
C105 C104 C112 C113 73.52(19) . . . . ?
C118 C112 C113 C114 2.3(2) . . . . ?
C104 C112 C113 C114 -172.41(15) . . . . ?
C118 C112 C113 C120 -177.19(16) . . . . ?
C104 C112 C113 C120 8.1(2) . . . . ?
C112 C113 C114 C115 -0.1(3) . . . . ?
C120 C113 C114 C115 179.47(17) . . . . ?
C113 C114 C115 C117 -2.3(3) . . . . ?
C113 C114 C115 C116 176.14(16) . . . . ?
C114 C115 C117 C118 2.4(3) . . . . ?
C116 C115 C117 C118 -176.02(16) . . . . ?
C115 C117 C118 C112 -0.2(2) . . . . ?
C115 C117 C118 C119 177.97(16) . . . . ?
C113 C112 C118 C117 -2.2(2) . . . . ?
C104 C112 C118 C117 172.58(14) . . . . ?
C113 C112 C118 C119 179.65(15) . . . . ?
C104 C112 C118 C119 -5.6(2) . . . . ?
C100 C101 C121 C122 -5.3(2) . . . . ?
C102 C101 C121 C122 163.32(14) . . . . ?
C101 C121 C122 C123 -2.0(2) . . . . ?
C121 C122 C123 C99 7.9(2) . . . . ?
C121 C122 C123 C124 -160.32(15) . . . . ?
C100 C99 C123 C122 -6.6(2) . . . . ?
Ni4 C99 C123 C122 -81.60(14) . . . . ?
C100 C99 C123 C124 161.73(14) . . . . ?
Ni4 C99 C123 C124 86.78(13) . . . . ?
C122 C123 C124 C125 -79.50(19) . . . . ?
C99 C123 C124 C125 112.24(17) . . . . ?
C122 C123 C124 C129 97.03(17) . . . . ?
C99 C123 C124 C129 -71.24(19) . . . . ?
C129 C124 C125 C126 2.0(2) . . . . ?
C123 C124 C125 C126 178.45(14) . . . . ?
C124 C125 C126 C127 0.8(2) . . . . ?
C124 C125 C126 C139 178.03(14) . . . . ?
C125 C126 C127 C128 -2.9(2) . . . . ?
C139 C126 C127 C128 179.79(14) . . . . ?
C126 C127 C128 C129 2.2(2) . . . . ?
C126 C127 C128 C130 -176.58(14) . . . . ?
C127 C128 C129 C124 0.7(2) . . . . ?
C130 C128 C129 C124 179.41(14) . . . . ?
C127 C128 C129 S4 -176.69(11) . . . . ?
C130 C128 C129 S4 2.0(2) . . . . ?
C125 C124 C129 C128 -2.8(2) . . . . ?
C123 C124 C129 C128 -179.34(13) . . . . ?
C125 C124 C129 S4 174.57(11) . . . . ?
C123 C124 C129 S4 -1.99(19) . . . . ?
Ni3 S4 C129 C128 132.61(11) . . . . ?
Ni4 S4 C129 C128 -153.56(10) . . . . ?
Ni3 S4 C129 C124 -44.72(14) . . . . ?
Ni4 S4 C129 C124 29.11(14) . . . . ?
C127 C128 C130 C137 -103.13(18) . . . . ?
C129 C128 C130 C137 78.2(2) . . . . ?
C127 C128 C130 C131 72.95(19) . . . . ?
C129 C128 C130 C131 -105.74(18) . . . . ?
C137 C130 C131 C133 -1.9(2) . . . . ?
C128 C130 C131 C133 -177.96(14) . . . . ?
C137 C130 C131 C132 178.53(15) . . . . ?
C128 C130 C131 C132 2.4(2) . . . . ?
C130 C131 C133 C134 0.7(3) . . . . ?
C132 C131 C133 C134 -179.71(17) . . . . ?
C131 C133 C134 C136 0.9(3) . . . . ?
C131 C133 C134 C135 -178.62(18) . . . . ?
C133 C134 C136 C137 -1.3(3) . . . . ?
C135 C134 C136 C137 178.21(19) . . . . ?
C134 C136 C137 C130 0.1(3) . . . . ?
C134 C136 C137 C138 179.85(17) . . . . ?
C131 C130 C137 C136 1.5(2) . . . . ?
C128 C130 C137 C136 177.56(15) . . . . ?
C131 C130 C137 C138 -178.25(15) . . . . ?
C128 C130 C137 C138 -2.2(2) . . . . ?
C127 C126 C139 C141 77.72(18) . . . . ?
C125 C126 C139 C141 -99.44(17) . . . . ?
C127 C126 C139 C140 -161.98(15) . . . . ?
C125 C126 C139 C140 20.9(2) . . . . ?
C127 C126 C139 C142 -42.0(2) . . . . ?
C125 C126 C139 C142 140.87(15) . . . . ?
C155 P4 C143 C148 -0.51(16) . . . . ?
C149 P4 C143 C148 -106.04(15) . . . . ?
Ni4 P4 C143 C148 121.37(13) . . . . ?
C155 P4 C143 C144 179.88(12) . . . . ?
C149 P4 C143 C144 74.34(13) . . . . ?
Ni4 P4 C143 C144 -58.25(13) . . . . ?
C148 C143 C144 C145 1.5(2) . . . . ?
P4 C143 C144 C145 -178.87(12) . . . . ?
C143 C144 C145 C146 0.0(2) . . . . ?
C144 C145 C146 C147 -1.4(3) . . . . ?
C145 C146 C147 C148 1.3(3) . . . . ?
C146 C147 C148 C143 0.2(3) . . . . ?
C144 C143 C148 C147 -1.6(3) . . . . ?
P4 C143 C148 C147 178.81(14) . . . . ?
C143 P4 C149 C150 11.04(15) . . . . ?
C155 P4 C149 C150 -96.33(14) . . . . ?
Ni4 P4 C149 C150 143.77(12) . . . . ?
C143 P4 C149 C154 -171.91(12) . . . . ?
C155 P4 C149 C154 80.73(13) . . . . ?
Ni4 P4 C149 C154 -39.18(14) . . . . ?
C154 C149 C150 C151 -0.6(2) . . . . ?
P4 C149 C150 C151 176.41(13) . . . . ?
C149 C150 C151 C152 -0.7(3) . . . . ?
C150 C151 C152 C153 1.3(3) . . . . ?
C151 C152 C153 C154 -0.6(3) . . . . ?
C152 C153 C154 C149 -0.7(3) . . . . ?
C150 C149 C154 C153 1.3(2) . . . . ?
P4 C149 C154 C153 -175.90(13) . . . . ?
C143 P4 C155 C160 -97.86(15) . . . . ?
C149 P4 C155 C160 8.54(16) . . . . ?
Ni4 P4 C155 C160 134.47(13) . . . . ?
C143 P4 C155 C156 85.93(14) . . . . ?
C149 P4 C155 C156 -167.66(13) . . . . ?
Ni4 P4 C155 C156 -41.74(14) . . . . ?
C160 C155 C156 C157 0.7(3) . . . . ?
P4 C155 C156 C157 177.03(15) . . . . ?
C155 C156 C157 C158 -0.7(3) . . . . ?
C156 C157 C158 C159 -0.1(3) . . . . ?
C157 C158 C159 C160 1.0(3) . . . . ?
C158 C159 C160 C155 -1.1(3) . . . . ?
C156 C155 C160 C159 0.2(3) . . . . ?
P4 C155 C160 C159 -175.93(15) . . . . ?

_refine_diff_density_max         0.719
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/ hexanes'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
